# Supplementary Information (SI) for CrystEngComm.
# 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).
# 
# 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_ue_02347_sq
_database_code_depnum_ccdc_archive 'CCDC 2314739'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_ue_02347_sq         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         29 Report
RESPONSE: The pyridyl ligands are disordered and refinement of
anisotropic displacement paramteres leads to unreasonable 
shapes and sizes unless they are heavitly restrained. 
Thus, we decided to report this simpler isotropic model.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            No.167
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H43 Cd2 N9 O13'
_chemical_formula_sum            'C55 H43 Cd2 N9 O13'
_chemical_formula_weight         1262.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.6934(3)
_cell_length_b                   36.4837(7)
_cell_length_c                   15.7079(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.7233(19)
_cell_angle_gamma                90
_cell_volume                     6057.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23129
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      70.60

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.173
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.4094
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Xenocs Cu microfocus tube'
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59580
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.183
_diffrn_reflns_theta_max         70.524
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11402
_reflns_number_gt                7208
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0991P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11402
_refine_ls_number_parameters     483
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1548
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.65017(5) 0.47877(2) 0.07778(3) 0.02451(14) Uani 1 1 d . . . . .
Cd2 Cd 0.70157(5) 0.78589(2) 0.00506(3) 0.02355(14) Uani 1 1 d . . . . .
O1 O 0.5315(5) 0.53864(13) 0.0133(3) 0.0377(13) Uani 1 1 d . . . . .
O2 O 0.7179(5) 0.53813(13) 0.0936(3) 0.0362(12) Uani 1 1 d . . . . .
O3 O 0.6107(4) 0.72768(12) -0.0518(3) 0.0294(11) Uani 1 1 d . . . . .
O4 O 0.7735(4) 0.72699(12) 0.0526(3) 0.0289(11) Uani 1 1 d . . . . .
O5 O 0.8419(5) 0.46608(13) 0.1747(3) 0.0326(12) Uani 1 1 d . . . . .
O6 O 0.7155(4) 0.41987(12) 0.1319(3) 0.0297(11) Uani 1 1 d . . . . .
O7 O 1.1207(5) 0.30021(14) 0.3909(3) 0.0376(13) Uani 1 1 d . . . . .
O8 O 1.2335(5) 0.34694(14) 0.4478(3) 0.0390(13) Uani 1 1 d . . . . .
O11 O 0.1905(5) 0.76887(16) 0.2611(3) 0.0445(14) Uani 1 1 d . . . . .
O12 O 0.1499(8) 0.8240(2) 0.7191(6) 0.102(3) Uani 1 1 d . . . . .
N6 N 0.3527(6) 0.76930(19) 0.3721(4) 0.0410(17) Uani 1 1 d . . . . .
H6B H 0.435208 0.767614 0.387136 0.049 Uiso 1 1 calc R U . . .
N7 N 0.0433(6) 0.7821(2) 0.6295(4) 0.055(2) Uani 1 1 d . . . . .
H7B H -0.027933 0.769643 0.619880 0.066 Uiso 1 1 calc R U . . .
C1 C 0.6290(7) 0.55492(18) 0.0500(4) 0.0273(16) Uani 1 1 d . . . . .
C2 C 0.6388(4) 0.59551(8) 0.0399(3) 0.0246(14) Uani 1 1 d G . . . .
C3 C 0.7322(4) 0.61466(10) 0.0932(2) 0.0315(16) Uani 1 1 d G . . . .
H3 H 0.785916 0.602166 0.137599 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7469(3) 0.65210(10) 0.0816(2) 0.0289(16) Uani 1 1 d G . . . .
H4 H 0.810663 0.665186 0.118025 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6682(4) 0.67038(8) 0.0167(3) 0.0215(14) Uani 1 1 d G . . . .
C6 C 0.5749(4) 0.65123(10) -0.0366(2) 0.0248(14) Uani 1 1 d G . . . .
H6A H 0.521126 0.663721 -0.081003 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5602(3) 0.61379(10) -0.0250(2) 0.0277(15) Uani 1 1 d G . . . .
H7A H 0.496376 0.600701 -0.061431 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6857(6) 0.71114(18) 0.0047(5) 0.0278(16) Uani 1 1 d . . . . .
C9 C 0.8136(6) 0.43231(19) 0.1761(5) 0.0286(16) Uani 1 1 d . . . . .
C10 C 0.8985(4) 0.40688(11) 0.2345(3) 0.0285(16) Uani 1 1 d G . . . .
C11 C 0.8695(4) 0.36978(11) 0.2364(3) 0.0336(17) Uani 1 1 d G . . . .
H11 H 0.795639 0.360583 0.201790 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9486(4) 0.34613(8) 0.2891(3) 0.0341(17) Uani 1 1 d G . . . .
H12 H 0.928786 0.320777 0.290484 0.041 Uiso 1 1 calc R U . . .
C13 C 1.0567(4) 0.35959(11) 0.3398(3) 0.0290(16) Uani 1 1 d G . . . .
C14 C 1.0857(4) 0.39668(12) 0.3378(3) 0.0343(17) Uani 1 1 d G . . . .
H14 H 1.159593 0.405879 0.372493 0.041 Uiso 1 1 calc R U . . .
C15 C 1.0066(4) 0.42033(9) 0.2852(3) 0.0333(17) Uani 1 1 d G . . . .
H15 H 1.026448 0.445686 0.283799 0.040 Uiso 1 1 calc R U . . .
C16 C 1.1434(7) 0.3338(2) 0.3965(5) 0.0333(17) Uani 1 1 d . . . . .
N1A N 0.5312(8) 0.4827(2) 0.1905(5) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
C17A C 0.4218(8) 0.4617(2) 0.1856(5) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H17A H 0.398294 0.445820 0.138005 0.050 Uiso 0.574(4) 1 calc R U P A 1
C18A C 0.3468(7) 0.4641(2) 0.2504(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H18A H 0.272046 0.449736 0.247005 0.050 Uiso 0.574(4) 1 calc R U P A 1
C19A C 0.3812(8) 0.4873(3) 0.3200(5) 0.0417(5) Uiso 0.574(4) 1 d DG U P A 1
C20A C 0.4907(8) 0.5083(2) 0.3249(5) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H20A H 0.514189 0.524210 0.372538 0.050 Uiso 0.574(4) 1 calc R U P A 1
C21A C 0.5657(7) 0.5060(2) 0.2602(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H21A H 0.640439 0.520295 0.263539 0.050 Uiso 0.574(4) 1 calc R U P A 1
N1B N 0.5195(11) 0.4788(3) 0.1830(7) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
C17B C 0.5037(11) 0.4471(3) 0.2292(8) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H17B H 0.545855 0.425146 0.217370 0.050 Uiso 0.426(4) 1 calc R U P A 2
C18B C 0.4260(12) 0.4474(3) 0.2926(7) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H18B H 0.415176 0.425709 0.324119 0.050 Uiso 0.426(4) 1 calc R U P A 2
C19B C 0.3643(11) 0.4795(3) 0.3098(7) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
C20B C 0.3802(11) 0.5112(3) 0.2637(8) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H20B H 0.337987 0.533106 0.275454 0.050 Uiso 0.426(4) 1 calc R U P A 2
C21B C 0.4578(12) 0.5109(3) 0.2003(7) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H21B H 0.468665 0.532543 0.168704 0.050 Uiso 0.426(4) 1 calc R U P A 2
O9A O 0.2052(9) 0.5093(3) 0.3698(6) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
N2A N 0.3322(10) 0.4701(3) 0.4607(6) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
H2A H 0.408706 0.460654 0.471111 0.050 Uiso 0.574(4) 1 calc R U P A 1
C22A C 0.2986(11) 0.4892(4) 0.3879(7) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
O9B O 0.1652(11) 0.4937(4) 0.3529(9) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
N2B N 0.3011(14) 0.4633(4) 0.4479(7) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
H2B H 0.357280 0.445579 0.450918 0.050 Uiso 0.426(4) 1 calc R U P A 2
C22B C 0.2714(12) 0.4802(5) 0.3719(9) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
C23A C 0.2464(9) 0.4645(2) 0.5228(5) 0.0417(5) Uiso 0.574(4) 1 d DG U P A 1
C24A C 0.2351(9) 0.4320(2) 0.5669(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H24A H 0.268917 0.409905 0.547653 0.050 Uiso 0.574(4) 1 calc R U P A 1
C25A C 0.1744(9) 0.4317(2) 0.6391(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H25A H 0.166763 0.409401 0.669263 0.050 Uiso 0.574(4) 1 calc R U P A 1
C26A C 0.1250(9) 0.4639(2) 0.6672(5) 0.0417(5) Uiso 0.574(4) 1 d DG U P A 1
C27A C 0.1362(9) 0.4965(2) 0.6231(6) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H27A H 0.102437 0.518569 0.642358 0.050 Uiso 0.574(4) 1 calc R U P A 1
C28A C 0.1969(9) 0.4968(2) 0.5509(5) 0.0417(5) Uiso 0.574(4) 1 d G U P A 1
H28A H 0.204592 0.519074 0.520749 0.050 Uiso 0.574(4) 1 calc R U P A 1
C23B C 0.2485(10) 0.4717(3) 0.5266(6) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
C24B C 0.1218(10) 0.4615(3) 0.5146(6) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
H24B H 0.079870 0.455592 0.458608 0.050 Uiso 0.426(4) 1 calc R U P A 2
C25B C 0.0566(8) 0.4599(3) 0.5846(7) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H25B H -0.029994 0.452873 0.576442 0.050 Uiso 0.426(4) 1 calc R U P A 2
C26B C 0.1180(11) 0.4685(4) 0.6666(6) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
C27B C 0.2446(11) 0.4787(4) 0.6786(5) 0.0417(5) Uiso 0.426(4) 1 d G U P A 2
H27B H 0.286608 0.484611 0.734654 0.050 Uiso 0.426(4) 1 calc R U P A 2
C28B C 0.3099(8) 0.4803(3) 0.6086(7) 0.0417(5) Uiso 0.426(4) 1 d DG U P A 2
H28B H 0.396474 0.487330 0.616821 0.050 Uiso 0.426(4) 1 calc R U P A 2
O10A O -0.0652(9) 0.4159(3) 0.7128(6) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
N3A N 0.0512(14) 0.4678(5) 0.7363(9) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
H3A H 0.062914 0.487823 0.767769 0.050 Uiso 0.574(4) 1 calc R U P A 1
C29A C -0.0342(13) 0.4434(3) 0.7567(7) 0.0417(5) Uiso 0.574(4) 1 d D U P A 1
O10B O -0.0092(13) 0.4095(3) 0.7438(9) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
N3B N 0.066(2) 0.4673(6) 0.7453(10) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
H3B H 0.083453 0.485965 0.780370 0.050 Uiso 0.426(4) 1 calc R U P A 2
C29B C -0.0076(16) 0.4409(4) 0.7720(11) 0.0417(5) Uiso 0.426(4) 1 d D U P A 2
C30 C -0.0921(5) 0.45197(13) 0.8361(3) 0.0390(19) Uani 1 1 d DG . . . .
C31 C -0.1757(6) 0.42583(11) 0.8587(3) 0.051(2) Uani 1 1 d G . . A .
H31 H -0.183061 0.402734 0.830456 0.061 Uiso 1 1 calc R U . . .
C32 C -0.2486(5) 0.43348(12) 0.9226(3) 0.048(2) Uani 1 1 d G . . A .
H32 H -0.305812 0.415614 0.938092 0.057 Uiso 1 1 calc R U . . .
N4 N -0.2379(5) 0.46727(12) 0.9640(3) 0.0344(15) Uani 1 1 d G . . A .
C33 C -0.1543(6) 0.49342(11) 0.9414(4) 0.066(3) Uani 1 1 d G . . A .
H33 H -0.146942 0.516511 0.969618 0.079 Uiso 1 1 calc R U . . .
C34 C -0.0814(6) 0.48576(13) 0.8774(4) 0.068(3) Uani 1 1 d G . . A .
H34 H -0.024190 0.503631 0.861982 0.082 Uiso 1 1 calc R U . . .
N5A N 0.5586(6) 0.78080(19) 0.1028(4) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
C35A C 0.4360(6) 0.79448(19) 0.0864(4) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
H35A H 0.407267 0.806586 0.033470 0.050 Uiso 0.754(8) 1 calc R U P B 1
C36A C 0.3553(5) 0.7904(2) 0.1473(5) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
H36A H 0.271520 0.799774 0.136064 0.050 Uiso 0.754(8) 1 calc R U P B 1
C37A C 0.3973(6) 0.7727(2) 0.2247(4) 0.0417(5) Uiso 0.754(8) 1 d DG U P B 1
C38A C 0.5199(6) 0.7590(2) 0.2412(4) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
H38A H 0.548611 0.746927 0.294075 0.050 Uiso 0.754(8) 1 calc R U P B 1
C39A C 0.6006(5) 0.7631(2) 0.1802(4) 0.0417(5) Uiso 0.754(8) 1 d G U P B 1
H39A H 0.684361 0.753738 0.191481 0.050 Uiso 0.754(8) 1 calc R U P B 1
N5B N 0.5606(17) 0.7851(6) 0.1034(11) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
C35B C 0.4340(19) 0.7765(6) 0.0770(9) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
H35B H 0.402622 0.773784 0.017454 0.050 Uiso 0.246(8) 1 calc R U P B 2
C36B C 0.3534(14) 0.7719(7) 0.1378(13) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
H36B H 0.266916 0.765976 0.119737 0.050 Uiso 0.246(8) 1 calc R U P B 2
C37B C 0.3994(17) 0.7758(6) 0.2249(12) 0.0417(5) Uiso 0.246(8) 1 d DG U P B 2
C38B C 0.5260(19) 0.7844(7) 0.2513(9) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
H38B H 0.557380 0.787120 0.310857 0.050 Uiso 0.246(8) 1 calc R U P B 2
C39B C 0.6066(13) 0.7891(7) 0.1905(12) 0.0417(5) Uiso 0.246(8) 1 d G U P B 2
H39B H 0.693089 0.794928 0.208575 0.050 Uiso 0.246(8) 1 calc R U P B 2
C40 C 0.3055(6) 0.7703(2) 0.2875(4) 0.0299(16) Uani 1 1 d D . . . .
C41 C 0.2751(5) 0.77083(17) 0.4384(3) 0.046(2) Uani 1 1 d G . . . .
C42 C 0.1706(5) 0.74822(15) 0.4391(3) 0.050(2) Uani 1 1 d G . . . .
H42 H 0.150464 0.730201 0.395527 0.060 Uiso 1 1 calc R U . . .
C43 C 0.0957(4) 0.75197(17) 0.5036(3) 0.053(3) Uani 1 1 d G . . . .
H43 H 0.024310 0.736520 0.504035 0.063 Uiso 1 1 calc R U . . .
C44 C 0.1252(5) 0.77834(19) 0.5673(3) 0.060(3) Uani 1 1 d G . . . .
C45 C 0.2297(6) 0.80095(19) 0.5666(4) 0.077(4) Uani 1 1 d G . . . .
H45 H 0.249865 0.818968 0.610208 0.092 Uiso 1 1 calc R U . . .
C46 C 0.3046(5) 0.79720(18) 0.5022(4) 0.085(4) Uani 1 1 d G . . . .
H46 H 0.376020 0.812649 0.501700 0.102 Uiso 1 1 calc R U . . .
C47 C 0.0612(8) 0.8021(3) 0.7002(6) 0.050(2) Uani 1 1 d . . . . .
C48 C -0.0328(5) 0.79763(13) 0.7621(3) 0.040(2) Uani 1 1 d G . . . .
C49 C -0.0904(5) 0.76434(11) 0.7748(3) 0.0330(17) Uani 1 1 d G . . . .
H49 H -0.078461 0.743895 0.739469 0.040 Uiso 1 1 calc R U . . .
C50 C -0.1654(4) 0.76095(10) 0.8394(3) 0.0344(17) Uani 1 1 d G . . . .
H50 H -0.204686 0.738192 0.848101 0.041 Uiso 1 1 calc R U . . .
N8 N -0.1828(4) 0.79086(11) 0.8911(2) 0.0316(14) Uani 1 1 d G . . . .
C51 C -0.1252(5) 0.82415(10) 0.8783(3) 0.039(2) Uani 1 1 d G . . . .
H51 H -0.137142 0.844592 0.913710 0.047 Uiso 1 1 calc R U . . .
C52 C -0.0502(5) 0.82754(11) 0.8138(3) 0.045(2) Uani 1 1 d G . . . .
H52 H -0.010916 0.850295 0.805078 0.054 Uiso 1 1 calc R U . . .
O13 O 0.5413(5) 0.81308(16) -0.0916(4) 0.0453(14) Uiso 1 1 d D . . . .
N9 N 0.5042(12) 0.8574(3) -0.1945(7) 0.117(2) Uiso 1 1 d D U . . .
C53 C 0.5454(14) 0.8444(3) -0.1172(8) 0.117(2) Uiso 1 1 d D U . . .
H53 H 0.583123 0.861831 -0.076079 0.141 Uiso 1 1 calc R U . . .
C54 C 0.5133(14) 0.8952(3) -0.2210(9) 0.117(2) Uiso 1 1 d D U . . .
H54A H 0.502213 0.899269 -0.283170 0.176 Uiso 1 1 d R U . . .
H54B H 0.599141 0.902143 -0.195706 0.176 Uiso 1 1 d R U . . .
H54C H 0.452580 0.910158 -0.195818 0.176 Uiso 1 1 d R U . . .
C55 C 0.4833(14) 0.8332(4) -0.2679(8) 0.117(2) Uiso 1 1 d D U . . .
H55A H 0.528073 0.809772 -0.263038 0.176 Uiso 1 1 d R U . . .
H55B H 0.491780 0.844634 -0.322897 0.176 Uiso 1 1 d R U . . .
H55C H 0.393890 0.829023 -0.264803 0.176 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.285(5) . ?
Cd1 O1 2.319(5) 3_665 ?
Cd1 N1B 2.320(7) . ?
Cd1 N4 2.335(10) 1_654 ?
Cd1 N1A 2.336(6) . ?
Cd1 O6 2.377(4) . ?
Cd1 O5 2.406(5) . ?
Cd1 O1 2.649(5) . ?
Cd1 C9 2.737(7) . ?
Cd2 N5B 2.316(9) . ?
Cd2 O13 2.331(6) . ?
Cd2 N8 2.332(5) 1_654 ?
Cd2 N5A 2.333(4) . ?
Cd2 O4 2.365(5) . ?
Cd2 O7 2.369(5) 2_755 ?
Cd2 O8 2.416(5) 2_755 ?
Cd2 O3 2.447(5) . ?
Cd2 C16 2.725(8) 2_755 ?
Cd2 C8 2.732(7) . ?
O1 C1 1.261(9) . ?
O2 C1 1.244(9) . ?
O3 C8 1.256(9) . ?
O4 C8 1.252(9) . ?
O5 C9 1.270(8) . ?
O6 C9 1.252(9) . ?
O7 C16 1.251(9) . ?
O8 C16 1.253(9) . ?
O11 C40 1.238(9) . ?
O12 C47 1.241(11) . ?
N6 C40 1.348(10) . ?
N6 C41 1.428(7) . ?
N6 H6B 0.8800 . ?
N7 C47 1.319(11) . ?
N7 C44 1.414(7) . ?
N7 H7B 0.8800 . ?
C1 C2 1.495(7) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C8 1.514(7) . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C9 C10 1.508(8) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C16 1.511(8) . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N1A C17A 1.3900 . ?
N1A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A C22A 1.486(8) . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
N1B C17B 1.3900 . ?
N1B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9500 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.3900 . ?
C19B C22B 1.494(9) . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
O9A C22A 1.237(9) . ?
N2A C22A 1.341(9) . ?
N2A C23A 1.452(8) . ?
N2A H2A 0.8800 . ?
O9B C22B 1.232(9) . ?
N2B C22B 1.337(9) . ?
N2B C23B 1.466(8) . ?
N2B H2B 0.8800 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A N3A 1.441(8) . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B N3B 1.433(9) . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
O10A C29A 1.236(9) . ?
N3A C29A 1.348(9) . ?
N3A H3A 0.8800 . ?
C29A C30 1.506(8) . ?
O10B C29B 1.230(9) . ?
N3B C29B 1.345(9) . ?
N3B H3B 0.8800 . ?
C29B C30 1.506(9) . ?
C30 C31 1.3900 . ?
C30 C34 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 N4 1.3900 . ?
C32 H32 0.9500 . ?
N4 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N5A C35A 1.3900 . ?
N5A C39A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C40 1.496(7) . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
N5B C35B 1.3900 . ?
N5B C39B 1.3900 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B C40 1.522(9) . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.510(8) . ?
C48 C49 1.3900 . ?
C48 C52 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 N8 1.3900 . ?
C50 H50 0.9500 . ?
N8 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
O13 C53 1.216(8) . ?
N9 C53 1.314(8) . ?
N9 C55 1.443(8) . ?
N9 C54 1.451(9) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9764 . ?
C54 H54B 0.9761 . ?
C54 H54C 0.9764 . ?
C55 H55A 0.9763 . ?
C55 H55B 0.9765 . ?
C55 H55C 0.9762 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 O1 123.25(18) . 3_665 ?
O2 Cd1 N1B 97.9(3) . . ?
O1 Cd1 N1B 84.3(3) 3_665 . ?
O2 Cd1 N4 93.6(11) . 1_654 ?
O1 Cd1 N4 87.5(15) 3_665 1_654 ?
O2 Cd1 N1A 93.4(2) . . ?
O1 Cd1 N1A 89.0(3) 3_665 . ?
N4 Cd1 N1A 173.0(11) 1_654 . ?
O2 Cd1 O6 138.34(18) . . ?
O1 Cd1 O6 98.41(17) 3_665 . ?
N1B Cd1 O6 85.5(3) . . ?
N4 Cd1 O6 87.4(13) 1_654 . ?
N1A Cd1 O6 87.1(3) . . ?
O2 Cd1 O5 83.57(17) . . ?
O1 Cd1 O5 153.02(17) 3_665 . ?
N1B Cd1 O5 95.6(3) . . ?
N4 Cd1 O5 87.9(16) 1_654 . ?
N1A Cd1 O5 92.4(3) . . ?
O6 Cd1 O5 54.81(16) . . ?
O2 Cd1 O1 52.09(17) . . ?
O1 Cd1 O1 71.46(18) 3_665 . ?
N1B Cd1 O1 88.1(3) . . ?
N4 Cd1 O1 97.3(14) 1_654 . ?
N1A Cd1 O1 87.4(3) . . ?
O6 Cd1 O1 168.54(16) . . ?
O5 Cd1 O1 135.52(16) . . ?
O2 Cd1 C9 111.2(2) . . ?
O1 Cd1 C9 125.58(19) 3_665 . ?
N1B Cd1 C9 90.0(3) . . ?
N4 Cd1 C9 87.9(16) 1_654 . ?
N1A Cd1 C9 89.1(3) . . ?
O6 Cd1 C9 27.19(19) . . ?
O5 Cd1 C9 27.63(18) . . ?
O1 Cd1 C9 162.56(19) . . ?
N5B Cd2 O13 87.2(6) . . ?
N5B Cd2 N8 170.9(15) . 1_654 ?
O13 Cd2 N8 83.7(14) . 1_654 ?
O13 Cd2 N5A 88.4(2) . . ?
N8 Cd2 N5A 171.2(14) 1_654 . ?
N5B Cd2 O4 89.5(6) . . ?
O13 Cd2 O4 139.81(18) . . ?
N8 Cd2 O4 97.4(12) 1_654 . ?
N5A Cd2 O4 86.2(2) . . ?
O13 Cd2 O7 142.07(19) . 2_755 ?
N8 Cd2 O7 92.8(14) 1_654 2_755 ?
N5A Cd2 O7 95.8(2) . 2_755 ?
O4 Cd2 O7 78.12(17) . 2_755 ?
O13 Cd2 O8 87.47(19) . 2_755 ?
N8 Cd2 O8 90.1(11) 1_654 2_755 ?
N5A Cd2 O8 93.3(2) . 2_755 ?
O4 Cd2 O8 132.57(18) . 2_755 ?
O7 Cd2 O8 54.69(18) 2_755 2_755 ?
N5B Cd2 O3 88.3(5) . . ?
O13 Cd2 O3 85.39(18) . . ?
N8 Cd2 O3 90.8(11) 1_654 . ?
N5A Cd2 O3 84.7(2) . . ?
O4 Cd2 O3 54.46(16) . . ?
O7 Cd2 O3 132.51(17) 2_755 . ?
O8 Cd2 O3 172.65(17) 2_755 . ?
O13 Cd2 C16 114.8(2) . 2_755 ?
N8 Cd2 C16 92.2(12) 1_654 2_755 ?
N5A Cd2 C16 94.6(2) . 2_755 ?
O4 Cd2 C16 105.3(2) . 2_755 ?
O7 Cd2 C16 27.3(2) 2_755 2_755 ?
O8 Cd2 C16 27.4(2) 2_755 2_755 ?
O3 Cd2 C16 159.7(2) . 2_755 ?
N5B Cd2 C8 86.7(6) . . ?
O13 Cd2 C8 112.6(2) . . ?
N8 Cd2 C8 96.7(11) 1_654 . ?
N5A Cd2 C8 82.8(2) . . ?
O4 Cd2 C8 27.24(19) . . ?
O7 Cd2 C8 105.4(2) 2_755 . ?
O8 Cd2 C8 159.4(2) 2_755 . ?
O3 Cd2 C8 27.36(19) . . ?
C16 Cd2 C8 132.4(2) 2_755 . ?
C1 O1 Cd1 165.5(5) . 3_665 ?
C1 O1 Cd1 84.2(4) . . ?
Cd1 O1 Cd1 108.54(18) 3_665 . ?
C1 O2 Cd1 101.8(4) . . ?
C8 O3 Cd2 89.1(4) . . ?
C8 O4 Cd2 93.0(4) . . ?
C9 O5 Cd1 90.9(4) . . ?
C9 O6 Cd1 92.7(4) . . ?
C16 O7 Cd2 92.4(5) . 2_745 ?
C16 O8 Cd2 90.2(4) . 2_745 ?
C40 N6 C41 123.0(6) . . ?
C40 N6 H6B 118.5 . . ?
C41 N6 H6B 118.5 . . ?
C47 N7 C44 127.5(7) . . ?
C47 N7 H7B 116.2 . . ?
C44 N7 H7B 116.2 . . ?
O2 C1 O1 121.9(6) . . ?
O2 C1 C2 119.1(6) . . ?
O1 C1 C2 119.0(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.3(4) . . ?
C7 C2 C1 120.6(4) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 120.6(4) . . ?
C4 C5 C8 119.4(4) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
O4 C8 O3 122.9(6) . . ?
O4 C8 C5 118.3(6) . . ?
O3 C8 C5 118.8(6) . . ?
O4 C8 Cd2 59.8(4) . . ?
O3 C8 Cd2 63.6(4) . . ?
C5 C8 Cd2 171.4(4) . . ?
O6 C9 O5 121.6(7) . . ?
O6 C9 C10 119.4(6) . . ?
O5 C9 C10 119.0(6) . . ?
O6 C9 Cd1 60.1(4) . . ?
O5 C9 Cd1 61.5(4) . . ?
C10 C9 Cd1 176.5(4) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 119.8(4) . . ?
C15 C10 C9 120.2(4) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 120.0(4) . . ?
C14 C13 C16 120.0(4) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O7 C16 O8 122.7(7) . . ?
O7 C16 C13 118.3(7) . . ?
O8 C16 C13 119.0(6) . . ?
O7 C16 Cd2 60.3(4) . 2_745 ?
O8 C16 Cd2 62.5(4) . 2_745 ?
C13 C16 Cd2 178.3(5) . 2_745 ?
C17A N1A C21A 120.0 . . ?
C17A N1A Cd1 118.3(4) . . ?
C21A N1A Cd1 121.6(4) . . ?
N1A C17A C18A 120.0 . . ?
N1A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A C22A 118.5(8) . . ?
C20A C19A C22A 121.5(8) . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A N1A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
N1A C21A H21A 120.0 . . ?
C17B N1B C21B 120.0 . . ?
C17B N1B Cd1 120.4(6) . . ?
C21B N1B Cd1 119.6(6) . . ?
N1B C17B C18B 120.0 . . ?
N1B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B C22B 118.2(10) . . ?
C18B C19B C22B 121.6(10) . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C20B C21B N1B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
N1B C21B H21B 120.0 . . ?
C22A N2A C23A 122.0(10) . . ?
C22A N2A H2A 119.0 . . ?
C23A N2A H2A 119.0 . . ?
O9A C22A N2A 127.4(10) . . ?
O9A C22A C19A 114.2(9) . . ?
N2A C22A C19A 118.4(9) . . ?
C22B N2B C23B 126.0(13) . . ?
C22B N2B H2B 117.0 . . ?
C23B N2B H2B 117.0 . . ?
O9B C22B N2B 119.0(12) . . ?
O9B C22B C19B 121.9(13) . . ?
N2B C22B C19B 118.9(11) . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A N2A 124.5(7) . . ?
C28A C23A N2A 113.9(7) . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A N3A 126.9(9) . . ?
C27A C26A N3A 112.9(9) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C24B C23B C28B 120.0 . . ?
C24B C23B N2B 108.7(9) . . ?
C28B C23B N2B 129.9(9) . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B N3B 126.9(12) . . ?
C27B C26B N3B 113.1(12) . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C23B C28B H28B 120.0 . . ?
C29A N3A C26A 125.6(12) . . ?
C29A N3A H3A 117.2 . . ?
C26A N3A H3A 117.2 . . ?
O10A C29A N3A 122.6(10) . . ?
O10A C29A C30 121.4(10) . . ?
N3A C29A C30 116.0(8) . . ?
C29B N3B C26B 127.8(16) . . ?
C29B N3B H3B 116.1 . . ?
C26B N3B H3B 116.1 . . ?
O10B C29B N3B 122.0(14) . . ?
O10B C29B C30 120.9(12) . . ?
N3B C29B C30 117.0(10) . . ?
C31 C30 C34 120.0 . . ?
C31 C30 C29B 117.5(6) . . ?
C34 C30 C29B 122.3(7) . . ?
C31 C30 C29A 115.5(5) . . ?
C34 C30 C29A 123.7(5) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N4 C32 C31 120.0 . . ?
N4 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 N4 C33 120.0 . . ?
C32 N4 Cd1 120.1(2) . 1_456 ?
C33 N4 Cd1 119.8(2) . 1_456 ?
N4 C33 C34 120.0 . . ?
N4 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C30 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30 C34 H34 120.0 . . ?
C35A N5A C39A 120.0 . . ?
C35A N5A Cd2 122.9(3) . . ?
C39A N5A Cd2 117.1(3) . . ?
C36A C35A N5A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
N5A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A C40 123.5(5) . . ?
C36A C37A C40 116.5(5) . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C38A C39A N5A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
N5A C39A H39A 120.0 . . ?
C35B N5B C39B 120.0 . . ?
C35B N5B Cd2 120.4(11) . . ?
C39B N5B Cd2 119.1(11) . . ?
N5B C35B C36B 120.0 . . ?
N5B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B C40 117.0(14) . . ?
C38B C37B C40 123.0(14) . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C38B C39B N5B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
N5B C39B H39B 120.0 . . ?
O11 C40 N6 122.2(6) . . ?
O11 C40 C37A 120.0(6) . . ?
N6 C40 C37A 117.8(6) . . ?
O11 C40 C37B 120.6(10) . . ?
N6 C40 C37B 117.1(10) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N6 122.6(4) . . ?
C46 C41 N6 117.3(4) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 N7 117.9(5) . . ?
C45 C44 N7 122.1(5) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
O12 C47 N7 124.5(8) . . ?
O12 C47 C48 118.4(8) . . ?
N7 C47 C48 117.1(8) . . ?
C49 C48 C52 120.0 . . ?
C49 C48 C47 122.7(5) . . ?
C52 C48 C47 116.9(5) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 N8 120.0 . . ?
C49 C50 H50 120.0 . . ?
N8 C50 H50 120.0 . . ?
C51 N8 C50 120.0 . . ?
C51 N8 Cd2 118.5(2) . 1_456 ?
C50 N8 Cd2 121.4(2) . 1_456 ?
N8 C51 C52 120.0 . . ?
N8 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C48 120.0 . . ?
C51 C52 H52 120.0 . . ?
C48 C52 H52 120.0 . . ?
C53 O13 Cd2 123.8(8) . . ?
C53 N9 C55 120.6(12) . . ?
C53 N9 C54 125.4(11) . . ?
C55 N9 C54 111.2(10) . . ?
O13 C53 N9 128.2(13) . . ?
O13 C53 H53 115.9 . . ?
N9 C53 H53 115.9 . . ?
N9 C54 H54A 115.3 . . ?
N9 C54 H54B 103.2 . . ?
H54A C54 H54B 109.5 . . ?
N9 C54 H54C 109.7 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N9 C55 H55A 117.2 . . ?
N9 C55 H55B 114.9 . . ?
H55A C55 H55B 109.5 . . ?
N9 C55 H55C 95.1 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_refine_diff_density_max         1.373
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.134




####################################################################### 
# 
# 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_ue_02322_sq
_database_code_depnum_ccdc_archive 'CCDC 2314740'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_ue_02322_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals did not diffract any further. 
We could not find a crystal with stronger diffraction.
;
_vrf_RINTA01_ue_02322_sq         
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The difraction intensity was very low. The bad
signal to noise ratio results in a bad agreement of
quivalent reflections and consequently a high Rint.
;
_vrf_PLAT201_ue_02322_sq         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         67 Report
RESPONSE: The low resolution does not allow a refinement of
anisotropic displacement parameters for the light atoms.
;
_vrf_PLAT020_ue_02322_sq         
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.200 Report
RESPONSE: The difraction intensity was very low. The bad
signal to noise ratio results in a bad agreement of
quivalent reflections and consequently a high Rint.
;
_vrf_PLAT241_ue_02322_sq         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         N9 Check 
RESPONSE: The corresponding amide bridge may be disordered.
A reasonable second orientation could not be established.
;
_vrf_PLAT242_ue_02322_sq         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N4 Check 
RESPONSE: This nitrogen atom is directly attached to the
immobile Cd metal cation reducing its mobility. The
neighboring carbon atoms may have a slight positional 
disorder resulting in larger displacement parameters.
;
_vrf_PLAT342_ue_02322_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0202 Ang.  
RESPONSE: This is also a result of the low diffraction
quality and resolution.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            No.176
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H38 Cd2 N10 O12'
_chemical_formula_sum            'C52 H38 Cd2 N10 O12'
_chemical_formula_weight         1219.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

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

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

_cell_length_a                   30.1876(8)
_cell_length_b                   20.3038(6)
_cell_length_c                   20.5795(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12613.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2311
_cell_measurement_theta_min      20.83
_cell_measurement_theta_max      50.72

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             4896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.903
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.0562
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_type              'Xenocs Cu microfocus tube'
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55535
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_av_R_equivalents  0.2004
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         50.738
_diffrn_reflns_theta_full        50.739
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6631
_reflns_number_gt                3434
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1520P)²+162.2148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6631
_refine_ls_number_parameters     222
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.1065
_refine_ls_wR_factor_ref         0.3227
_refine_ls_wR_factor_gt          0.2648
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.32586(4) 0.83606(7) 0.62477(6) 0.0485(5) Uani 1 1 d . . . . .
Cd2 Cd 0.41884(4) 0.83973(7) 0.49499(6) 0.0470(5) Uani 1 1 d . . . . .
O1 O 0.4000(5) 0.8307(6) 0.6463(6) 0.059(4) Uiso 1 1 d . . . . .
O2 O 0.4588(4) 0.8563(6) 0.5851(6) 0.052(4) Uiso 1 1 d . . . . .
O3 O 0.4844(4) 0.8326(6) 0.4276(6) 0.062(4) Uiso 1 1 d . . . . .
O4 O 0.4175(5) 0.8216(6) 0.3831(7) 0.062(4) Uiso 1 1 d . . . . .
O5 O 0.3197(5) 0.8240(7) 0.7359(7) 0.074(4) Uiso 1 1 d . . . . .
O6 O 0.2569(5) 0.8474(6) 0.6892(6) 0.063(4) Uiso 1 1 d . . . . .
O7 O 0.2237(4) 0.8364(7) 1.0398(7) 0.065(4) Uiso 1 1 d . . . . .
O8 O 0.1551(5) 0.8360(6) 0.9994(6) 0.061(4) Uiso 1 1 d . . . . .
O10 O 0.4486(6) 0.4974(9) 1.1054(9) 0.103(6) Uiso 1 1 d . . . . .
O11 O 0.3855(5) 0.8175(9) 1.1086(9) 0.109(6) Uiso 1 1 d D . . . .
O12 O 0.3247(12) 0.5076(14) 1.2023(12) 0.261(16) Uiso 1 1 d D . . . .
N3 N 0.2931(11) 0.8098(15) 0.9718(16) 0.179(12) Uiso 1 1 d . . . . .
H3C H 0.321330 0.802983 0.963746 0.214 Uiso 1 1 calc R U . . .
H3D H 0.283250 0.808709 1.012051 0.214 Uiso 1 1 calc R U . . .
N6 N 0.4327(5) 0.5206(8) 0.9972(8) 0.059(5) Uiso 1 1 d . . . . .
H6 H 0.428775 0.502468 0.958826 0.070 Uiso 1 1 calc R U . . .
N9 N 0.3154(7) 0.8024(7) 1.1248(12) 0.135(9) Uiso 1 1 d D . . . .
H9 H 0.289947 0.821610 1.133583 0.162 Uiso 1 1 calc R U . . .
N10 N 0.3140(9) 0.5258(7) 1.0967(12) 0.162(11) Uiso 1 1 d D . . . .
H10 H 0.310527 0.511559 1.056683 0.195 Uiso 1 1 calc R U . . .
C1 C 0.4397(7) 0.8436(10) 0.6395(10) 0.057(6) Uiso 1 1 d . . . . .
N1 N 0.4095(9) 0.8346(13) 0.7781(14) 0.041(2) Uiso 0.5 1 d . U P A -1
H1A H 0.389034 0.828916 0.748195 0.050 Uiso 0.5 1 calc R U P A -1
H1B H 0.402132 0.834427 0.819517 0.050 Uiso 0.5 1 calc R U P A -1
C2 C 0.4687(12) 0.8448(16) 0.697(2) 0.041(2) Uiso 0.5 1 d G U P A -1
C3 C 0.4522(12) 0.8434(18) 0.761(2) 0.041(2) Uiso 0.5 1 d G U P A -1
C4 C 0.4810(12) 0.835(2) 0.813(2) 0.041(2) Uiso 0.5 1 d G U P A -1
H4 H 0.469812 0.834483 0.855812 0.050 Uiso 0.5 1 calc R U P A -1
C2B C 0.5262(12) 0.8287(16) 0.802(2) 0.041(2) Uiso 0.5 1 d G U P A -1
C3B C 0.5427(11) 0.8301(17) 0.739(2) 0.041(2) Uiso 0.5 1 d G U P A -1
H3B H 0.573575 0.825544 0.731145 0.050 Uiso 0.5 1 calc R U P A -1
C4B C 0.5139(12) 0.838(2) 0.687(2) 0.041(2) Uiso 0.5 1 d G U P A -1
H4B H 0.525111 0.839042 0.643408 0.050 Uiso 0.5 1 calc R U P A -1
C5 C 0.4599(7) 0.8254(9) 0.3770(10) 0.053(5) Uiso 1 1 d . . . . .
N2 N 0.5910(9) 0.8092(13) 0.2419(14) 0.041(2) Uiso 0.5 1 d . U P B -1
H2A H 0.604564 0.814374 0.204419 0.050 Uiso 0.5 1 calc R U P B -1
H2B H 0.606556 0.804753 0.277814 0.050 Uiso 0.5 1 calc R U P B -1
C6 C 0.4822(11) 0.8240(18) 0.3108(18) 0.041(2) Uiso 0.5 1 d G U P B -1
C7 C 0.5274(11) 0.8126(16) 0.3053(19) 0.041(2) Uiso 0.5 1 d G U P B -1
H7 H 0.545044 0.807919 0.343340 0.050 Uiso 0.5 1 calc R U P B -1
C8 C 0.5469(11) 0.8079(13) 0.244(2) 0.041(2) Uiso 0.5 1 d G U P B -1
C6B C 0.5212(11) 0.8147(18) 0.1887(19) 0.041(2) Uiso 0.5 1 d G U P B -1
C7B C 0.4759(11) 0.8261(16) 0.1942(18) 0.041(2) Uiso 0.5 1 d G U P B -1
H7B H 0.458342 0.830748 0.156168 0.050 Uiso 0.5 1 calc R U P B -1
C8B C 0.4564(10) 0.8308(13) 0.2552(19) 0.041(2) Uiso 0.5 1 d G U P B -1
H8B H 0.425517 0.838559 0.258887 0.050 Uiso 0.5 1 calc R U P B -1
C9 C 0.2789(7) 0.8320(9) 0.7390(9) 0.050(5) Uiso 1 1 d . . . . .
C10 C 0.2566(4) 0.8303(7) 0.8043(5) 0.056(6) Uiso 1 1 d G . . . .
C11 C 0.2829(3) 0.8230(7) 0.8592(7) 0.068(6) Uiso 1 1 d G . . . .
H11 H 0.314116 0.818377 0.854755 0.081 Uiso 1 1 calc R U . . .
C12 C 0.2637(4) 0.8224(7) 0.9206(5) 0.072(7) Uiso 1 1 d G . . . .
C13 C 0.2181(4) 0.8292(6) 0.9271(4) 0.044(5) Uiso 1 1 d G . . . .
C14 C 0.1917(3) 0.8365(6) 0.8722(6) 0.050(5) Uiso 1 1 d G . . . .
H14 H 0.160560 0.841074 0.876609 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2110(4) 0.8370(7) 0.8108(5) 0.069(6) Uiso 1 1 d G . . . .
H15 H 0.192917 0.841990 0.773288 0.083 Uiso 1 1 calc R U . . .
C16 C 0.1976(7) 0.8335(9) 0.9898(9) 0.051(5) Uiso 1 1 d . . . . .
N4 N 0.4167(5) 1.0458(5) 0.9842(7) 0.060(5) Uiso 1 1 d G . . . .
C17 C 0.4443(5) 1.0078(7) 1.0232(7) 0.106(9) Uiso 1 1 d G . . . .
H17 H 0.462850 1.028448 1.054474 0.128 Uiso 1 1 calc R U . . .
C18 C 0.4447(5) 0.9397(7) 1.0166(8) 0.096(8) Uiso 1 1 d G . . . .
H18 H 0.463554 0.913767 1.043252 0.115 Uiso 1 1 calc R U . . .
C19 C 0.4176(6) 0.9095(5) 0.9708(8) 0.054(6) Uiso 1 1 d DG . . . .
C20 C 0.3900(6) 0.9475(8) 0.9318(8) 0.159(14) Uiso 1 1 d G . . . .
H20 H 0.371459 0.926865 0.900530 0.191 Uiso 1 1 calc R U . . .
C21 C 0.3896(5) 1.0156(8) 0.9384(8) 0.180(16) Uiso 1 1 d G . . . .
H21 H 0.370755 1.041546 0.911752 0.216 Uiso 1 1 calc R U . . .
O9 O 0.3860(5) 0.8160(7) 0.9204(7) 0.082(5) Uiso 1 1 d D . . . .
N5 N 0.4433(5) 0.7981(5) 0.9912(7) 0.055(4) Uiso 1 1 d D . . . .
H5 H 0.463897 0.817096 1.014843 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4142(6) 0.8366(6) 0.9594(10) 0.080(7) Uiso 1 1 d D . . . .
C23 C 0.4422(5) 0.7267(4) 0.9883(7) 0.061(6) Uiso 1 1 d DG . . . .
C24 C 0.4541(5) 0.6955(6) 1.0459(6) 0.074(7) Uiso 1 1 d G . . . .
H24 H 0.464335 0.720661 1.081744 0.089 Uiso 1 1 calc R U . . .
C25 C 0.4510(4) 0.6273(6) 1.0509(5) 0.053(6) Uiso 1 1 d G . . . .
H25 H 0.459117 0.605995 1.090214 0.064 Uiso 1 1 calc R U . . .
C26 C 0.4360(5) 0.5905(4) 0.9984(7) 0.061(6) Uiso 1 1 d G . . . .
C27 C 0.4242(4) 0.6217(6) 0.9409(5) 0.070(7) Uiso 1 1 d G . . . .
H27 H 0.413950 0.596481 0.904988 0.084 Uiso 1 1 calc R U . . .
C28 C 0.4273(4) 0.6898(6) 0.9358(5) 0.054(6) Uiso 1 1 d G . . . .
H28 H 0.419168 0.711148 0.896516 0.065 Uiso 1 1 calc R U . . .
C29 C 0.4348(9) 0.4807(13) 1.0460(13) 0.091(8) Uiso 1 1 d . . . . .
C30 C 0.4313(4) 0.4080(4) 1.0338(6) 0.052(5) Uiso 1 1 d G . . . .
C31 C 0.4579(4) 0.3642(6) 1.0680(6) 0.061(6) Uiso 1 1 d G . . . .
H31 H 0.479236 0.380334 1.097940 0.074 Uiso 1 1 calc R U . . .
C32 C 0.4532(4) 0.2968(5) 1.0584(6) 0.067(6) Uiso 1 1 d G . . . .
H32 H 0.471423 0.266851 1.081757 0.080 Uiso 1 1 calc R U . . .
N7 N 0.4220(4) 0.2732(4) 1.0146(6) 0.053(4) Uiso 1 1 d G . . . .
C33 C 0.3954(4) 0.3170(6) 0.9804(6) 0.060(6) Uiso 1 1 d G . . . .
H33 H 0.373991 0.300907 0.950490 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4000(4) 0.3844(5) 0.9900(6) 0.066(6) Uiso 1 1 d G . . . .
H34 H 0.381802 0.414391 0.966672 0.079 Uiso 1 1 calc R U . . .
N8 N 0.3322(5) 1.0511(5) 1.1239(7) 0.059(5) Uiso 1 1 d G . . . .
C35 C 0.3633(5) 1.0198(7) 1.1628(7) 0.112(10) Uiso 1 1 d G . . . .
H35 H 0.381678 1.044931 1.190930 0.135 Uiso 1 1 calc R U . . .
C36 C 0.3677(5) 0.9517(8) 1.1606(8) 0.113(10) Uiso 1 1 d G . . . .
H36 H 0.388962 0.930255 1.187164 0.136 Uiso 1 1 calc R U . . .
C37 C 0.3408(6) 0.9149(5) 1.1194(9) 0.066(6) Uiso 1 1 d DG . . . .
C38 C 0.3097(6) 0.9462(7) 1.0804(8) 0.142(12) Uiso 1 1 d G . . . .
H38 H 0.291316 0.921094 1.052298 0.170 Uiso 1 1 calc R U . . .
C39 C 0.3053(5) 1.0144(8) 1.0827(8) 0.140(12) Uiso 1 1 d G . . . .
H39 H 0.284032 1.035770 1.056064 0.168 Uiso 1 1 calc R U . . .
C40 C 0.3490(6) 0.8429(6) 1.1133(10) 0.056(6) Uiso 1 1 d D . . . .
C41 C 0.3147(6) 0.7311(6) 1.1252(10) 0.089(8) Uiso 1 1 d DG . . . .
C42 C 0.2971(6) 0.6919(9) 1.1742(9) 0.125(11) Uiso 1 1 d G . . . .
H42 H 0.284513 0.711761 1.211715 0.150 Uiso 1 1 calc R U . . .
C43 C 0.2979(7) 0.6238(9) 1.1683(9) 0.133(12) Uiso 1 1 d DG . . . .
H43 H 0.285852 0.596973 1.201741 0.159 Uiso 1 1 calc R U . . .
C44 C 0.3163(7) 0.5948(6) 1.1133(10) 0.150(14) Uiso 1 1 d DG . . . .
C45 C 0.3338(7) 0.6340(9) 1.0643(9) 0.169(15) Uiso 1 1 d DG . . . .
H45 H 0.346413 0.614151 1.026790 0.202 Uiso 1 1 calc R U . . .
C46 C 0.3331(7) 0.7022(9) 1.0703(9) 0.150(13) Uiso 1 1 d G . . . .
H46 H 0.345074 0.728939 1.036763 0.180 Uiso 1 1 calc R U . . .
C47 C 0.3176(12) 0.4861(7) 1.1473(12) 0.201(18) Uiso 1 1 d D . . . .
C48 C 0.3222(6) 0.4149(5) 1.1281(9) 0.135(12) Uiso 1 1 d DG . . . .
C49 C 0.3494(5) 0.3779(7) 1.1684(8) 0.113(10) Uiso 1 1 d DG . . . .
H49 H 0.367252 0.399093 1.200144 0.136 Uiso 1 1 calc R U . . .
C50 C 0.3505(5) 0.3097(7) 1.1623(7) 0.085(8) Uiso 1 1 d G . . . .
H50 H 0.369151 0.284348 1.189899 0.102 Uiso 1 1 calc R U . . .
N11 N 0.3244(5) 0.2786(5) 1.1159(7) 0.066(5) Uiso 1 1 d G . . . .
C51 C 0.2972(5) 0.3157(8) 1.0756(7) 0.095(8) Uiso 1 1 d G . . . .
H51 H 0.279349 0.294460 1.043835 0.115 Uiso 1 1 calc R U . . .
C52 C 0.2961(6) 0.3839(7) 1.0816(8) 0.128(11) Uiso 1 1 d DG . . . .
H52 H 0.277450 0.409206 1.054079 0.153 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.285(14) . ?
Cd1 N8 2.298(10) 7_575 ?
Cd1 O7 2.302(14) 8_655 ?
Cd1 O5 2.307(15) . ?
Cd1 N11 2.34(9) 7_565 ?
Cd1 O6 2.478(14) . ?
Cd1 O8 2.643(13) 8_655 ?
Cd1 C9 2.747(19) . ?
Cd2 O8 2.235(14) 8_655 ?
Cd2 O2 2.238(12) . ?
Cd2 N7 2.33(8) 7_565 ?
Cd2 O4 2.332(13) . ?
Cd2 N4 2.336(10) 7_575 ?
Cd2 O3 2.420(13) . ?
Cd2 C5 2.74(2) . ?
O1 C1 1.23(2) . ?
O2 C1 1.28(2) . ?
O3 C5 1.28(2) . ?
O4 C5 1.29(2) . ?
O5 C9 1.25(2) . ?
O6 C9 1.26(2) . ?
O7 C16 1.30(2) . ?
O8 C16 1.30(2) . ?
O10 C29 1.34(3) . ?
O11 C40 1.222(9) . ?
O12 C47 1.232(10) . ?
N3 C12 1.40(3) . ?
N3 H3C 0.8800 . ?
N3 H3D 0.8800 . ?
N6 C29 1.29(3) . ?
N6 C26 1.422(18) . ?
N6 H6 0.8800 . ?
N9 C40 1.327(10) . ?
N9 C41 1.447(10) . ?
N9 H9 0.8800 . ?
N10 C47 1.320(10) . ?
N10 C44 1.443(9) . ?
N10 H10 0.8800 . ?
C1 C2 1.48(4) . ?
N1 C3 1.35(4) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C2 C3 1.3900 . ?
C2 C4B 1.3900 . ?
C3 C4 1.3900 . ?
C4 C2B 1.3900 . ?
C4 H4 0.9500 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B H4B 0.9500 . ?
C5 C6 1.52(4) . ?
N2 C8 1.33(4) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C6 C7 1.3900 . ?
C6 C8B 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C6B 1.3900 . ?
C6B C7B 1.3900 . ?
C7B C8B 1.3900 . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9 C10 1.50(2) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C16 1.44(2) . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N4 C17 1.3900 . ?
N4 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 C22 1.503(9) . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
O9 C22 1.241(9) . ?
N5 C22 1.345(9) . ?
N5 C23 1.451(9) . ?
N5 H5 0.8800 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.50(3) . ?
C30 C31 1.3900 . ?
C30 C34 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 N7 1.3900 . ?
C32 H32 0.9500 . ?
N7 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N8 C35 1.3900 . ?
N8 C39 1.3900 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 C40 1.487(9) . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.504(9) . ?
C48 C49 1.3900 . ?
C48 C52 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 N11 1.3900 . ?
C50 H50 0.9500 . ?
N11 C51 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N8 88.2(5) . 7_575 ?
O1 Cd1 O7 141.7(5) . 8_655 ?
N8 Cd1 O7 92.5(5) 7_575 8_655 ?
O1 Cd1 O5 83.2(5) . . ?
N8 Cd1 O5 96.9(5) 7_575 . ?
O7 Cd1 O5 134.6(5) 8_655 . ?
O1 Cd1 N11 89(3) . 7_565 ?
N8 Cd1 N11 174(3) 7_575 7_565 ?
O7 Cd1 N11 86(3) 8_655 7_565 ?
O5 Cd1 N11 88(2) . 7_565 ?
O1 Cd1 O6 136.3(5) . . ?
N8 Cd1 O6 89.0(5) 7_575 . ?
O7 Cd1 O6 82.0(5) 8_655 . ?
O5 Cd1 O6 54.0(5) . . ?
N11 Cd1 O6 97(3) 7_565 . ?
O1 Cd1 O8 88.6(4) . 8_655 ?
N8 Cd1 O8 88.5(5) 7_575 8_655 ?
O7 Cd1 O8 53.1(4) 8_655 8_655 ?
O5 Cd1 O8 170.0(5) . 8_655 ?
N11 Cd1 O8 86(2) 7_565 8_655 ?
O6 Cd1 O8 134.8(4) . 8_655 ?
O1 Cd1 C9 109.8(5) . . ?
N8 Cd1 C9 94.6(5) 7_575 . ?
O7 Cd1 C9 108.4(5) 8_655 . ?
O5 Cd1 C9 26.8(5) . . ?
N11 Cd1 C9 92(2) 7_565 . ?
O6 Cd1 C9 27.3(5) . . ?
O8 Cd1 C9 161.4(5) 8_655 . ?
O8 Cd2 O2 120.6(5) 8_655 . ?
O8 Cd2 N7 90(3) 8_655 7_565 ?
O2 Cd2 N7 89.0(16) . 7_565 ?
O8 Cd2 O4 91.0(5) 8_655 . ?
O2 Cd2 O4 148.4(5) . . ?
N7 Cd2 O4 91.0(11) 7_565 . ?
O8 Cd2 N4 90.6(5) 8_655 7_575 ?
O2 Cd2 N4 86.8(5) . 7_575 ?
N7 Cd2 N4 175.4(11) 7_565 7_575 ?
O4 Cd2 N4 93.6(5) . 7_575 ?
O8 Cd2 O3 146.9(5) 8_655 . ?
O2 Cd2 O3 92.5(5) . . ?
N7 Cd2 O3 90(2) 7_565 . ?
O4 Cd2 O3 55.9(5) . . ?
N4 Cd2 O3 91.5(5) 7_575 . ?
O8 Cd2 C5 119.0(5) 8_655 . ?
O2 Cd2 C5 120.4(5) . . ?
N7 Cd2 C5 91.7(17) 7_565 . ?
O4 Cd2 C5 28.0(5) . . ?
N4 Cd2 C5 91.9(5) 7_575 . ?
O3 Cd2 C5 27.9(5) . . ?
C1 O1 Cd1 156.7(13) . . ?
C1 O2 Cd2 116.7(12) . . ?
C5 O3 Cd2 90.1(12) . . ?
C5 O4 Cd2 94.0(12) . . ?
C9 O5 Cd1 96.7(12) . . ?
C9 O6 Cd1 88.4(12) . . ?
C16 O7 Cd1 102.0(12) . 8_656 ?
C16 O8 Cd2 168.9(13) . 8_656 ?
C16 O8 Cd1 86.2(11) . 8_656 ?
Cd2 O8 Cd1 104.9(5) 8_656 8_656 ?
C12 N3 H3C 120.0 . . ?
C12 N3 H3D 120.0 . . ?
H3C N3 H3D 120.0 . . ?
C29 N6 C26 127.5(19) . . ?
C29 N6 H6 116.2 . . ?
C26 N6 H6 116.2 . . ?
C40 N9 C41 129.2(19) . . ?
C40 N9 H9 115.4 . . ?
C41 N9 H9 115.4 . . ?
C47 N10 C44 113.7(15) . . ?
C47 N10 H10 123.1 . . ?
C44 N10 H10 123.1 . . ?
O1 C1 O2 125.3(19) . . ?
O1 C1 C2 119(2) . . ?
O2 C1 C2 116(2) . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C3 C2 C4B 120.0 . . ?
C3 C2 C1 122.8(19) . . ?
C4B C2 C1 116.6(19) . . ?
N1 C3 C2 126(2) . . ?
N1 C3 C4 112(2) . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C2B 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2B C4 H4 120.0 . . ?
C3B C2B C4 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B C2 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C2 C4B H4B 120.0 . . ?
O3 C5 O4 120.0(18) . . ?
O3 C5 C6 118(2) . . ?
O4 C5 C6 122(2) . . ?
O3 C5 Cd2 62.0(10) . . ?
O4 C5 Cd2 58.1(10) . . ?
C6 C5 Cd2 174.9(18) . . ?
C8 N2 H2A 120.0 . . ?
C8 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C7 C6 C8B 120.0 . . ?
C7 C6 C5 120.6(17) . . ?
C8B C6 C5 119.3(17) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
N2 C8 C6B 122(2) . . ?
N2 C8 C7 117(2) . . ?
C6B C8 C7 120.0 . . ?
C7B C6B C8 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C7B C8B C6 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C6 C8B H8B 120.0 . . ?
O5 C9 O6 120.7(18) . . ?
O5 C9 C10 119.1(17) . . ?
O6 C9 C10 119.9(17) . . ?
O5 C9 Cd1 56.5(10) . . ?
O6 C9 Cd1 64.4(10) . . ?
C10 C9 Cd1 175.5(13) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 118.2(12) . . ?
C15 C10 C9 121.8(12) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 N3 114.9(17) . . ?
C13 C12 N3 124.9(17) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C16 118.5(12) . . ?
C12 C13 C16 121.3(12) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O7 C16 O8 118.6(17) . . ?
O7 C16 C13 117.0(16) . . ?
O8 C16 C13 124.4(17) . . ?
C17 N4 C21 120.0 . . ?
C17 N4 Cd2 118.7(8) . 7_576 ?
C21 N4 Cd2 121.3(8) . 7_576 ?
C18 C17 N4 120.0 . . ?
C18 C17 H17 120.0 . . ?
N4 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C22 114.5(13) . . ?
C18 C19 C22 125.5(13) . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 N4 120.0 . . ?
C20 C21 H21 120.0 . . ?
N4 C21 H21 120.0 . . ?
C22 N5 C23 123.2(13) . . ?
C22 N5 H5 118.4 . . ?
C23 N5 H5 118.4 . . ?
O9 C22 N5 124.5(14) . . ?
O9 C22 C19 118.6(14) . . ?
N5 C22 C19 116.9(13) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 N5 114.6(11) . . ?
C28 C23 N5 125.2(11) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 N6 125.0(11) . . ?
C27 C26 N6 115.0(11) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N6 C29 O10 124(2) . . ?
N6 C29 C30 119(2) . . ?
O10 C29 C30 115(2) . . ?
C31 C30 C34 120.0 . . ?
C31 C30 C29 120.2(14) . . ?
C34 C30 C29 119.7(13) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N7 C32 C31 120.0 . . ?
N7 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 N7 C33 120.0 . . ?
C32 N7 Cd2 118.6(6) . 7_566 ?
C33 N7 Cd2 121.2(6) . 7_566 ?
C34 C33 N7 120.0 . . ?
C34 C33 H33 120.0 . . ?
N7 C33 H33 120.0 . . ?
C33 C34 C30 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30 C34 H34 120.0 . . ?
C35 N8 C39 120.0 . . ?
C35 N8 Cd1 120.5(9) . 7_576 ?
C39 N8 Cd1 119.5(9) . 7_576 ?
N8 C35 C36 120.0 . . ?
N8 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C40 118.9(14) . . ?
C38 C37 C40 120.9(14) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 N8 120.0 . . ?
C38 C39 H39 120.0 . . ?
N8 C39 H39 120.0 . . ?
O11 C40 N9 116.2(17) . . ?
O11 C40 C37 124.8(17) . . ?
N9 C40 C37 117.9(14) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N9 125.6(17) . . ?
C46 C41 N9 114.4(17) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 N10 113.7(14) . . ?
C43 C44 N10 125.8(14) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
O12 C47 N10 121.5(18) . . ?
O12 C47 C48 124.4(18) . . ?
N10 C47 C48 112.8(13) . . ?
C49 C48 C52 120.0 . . ?
C49 C48 C47 114.7(12) . . ?
C52 C48 C47 124.3(13) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
N11 C50 C49 120.0 . . ?
N11 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 N11 C50 120.0 . . ?
C51 N11 Cd1 126.7(8) . 7_566 ?
C50 N11 Cd1 112.8(8) . 7_566 ?
N11 C51 C52 120.0 . . ?
N11 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C48 120.0 . . ?
C51 C52 H52 120.0 . . ?
C48 C52 H52 120.0 . . ?

_refine_diff_density_max         1.472
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.151




####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2314741'
loop_
_audit_author_name
_audit_author_address
'Alireza Salimi'
;Ferdowsi University of Mashhad
Iran
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_shelx               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        144 Report
RESPONSE: The low resolution does not allow a refinement of
anisotropic displacement parameters for the light atoms.
;
_vrf_PLAT602_shelx               
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Some of the void(s) in MOF pores contain molecules of solvent (DMF) 
;
_vrf_PLAT971_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  2.79Ang From N14             4.81 eA-3  
RESPONSE: The residual density peak could not be modelled as any
chemically sens
;
_vrf_PLAT082_shelx               
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: The difraction intensity was very low. The bad
signal to noise ratio results in a bad agreement of
quivalent reflections and consequently a high R1 Value 
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: The difraction intensity was very low. The bad
signal to noise ratio results in a bad agreement of
quivalent reflections and consequently a high wR2 Value 
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.71 eA-3  
RESPONSE: The residual density peak could not be modelled as any
chemically sens
;
_vrf_PLAT341_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01838 Ang.  
RESPONSE: This is also a result of the low diffraction
quality and resolution.
;
_vrf_PLAT934_shelx               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: In presence of heavy atom - possible low grade disorder/absorption effects.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H84 N18 O26 Zn4'
_chemical_formula_weight         2335.43

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   30.4034(19)
_cell_length_b                   19.7177(13)
_cell_length_c                   39.988(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23972(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21998
_cell_measurement_theta_min      1.219
_cell_measurement_theta_max      25.387

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             9584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.866
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            222383
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_av_R_equivalents  0.1535
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.219
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21998
_reflns_number_gt                14941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1765P)²+894.6780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21998
_refine_ls_number_parameters     635
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.1615
_refine_ls_wR_factor_ref         0.4361
_refine_ls_wR_factor_gt          0.4143
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67883(4) 0.93600(7) 0.39887(3) 0.0145(3) Uani 1 1 d . . . . .
Zn2 Zn 0.57268(4) 1.04491(6) 0.41503(3) 0.0124(3) Uani 1 1 d . . . . .
Zn3 Zn 0.42606(4) 0.54670(6) 0.42069(3) 0.0137(3) Uani 1 1 d . . . . .
Zn4 Zn 0.32138(4) 0.43936(6) 0.43272(3) 0.0138(3) Uani 1 1 d . . . . .
O1 O 0.7043(3) 1.0283(4) 0.3985(2) 0.0223(18) Uiso 1 1 d . . . . .
O2 O 0.6368(3) 1.0669(5) 0.4075(2) 0.034(2) Uiso 1 1 d . . . . .
O3 O 0.7905(3) 1.3493(5) 0.3971(2) 0.028(2) Uiso 1 1 d . . . . .
O4 O 0.7263(3) 1.3969(5) 0.4099(2) 0.032(2) Uiso 1 1 d . . . . .
O5 O 0.6179(3) 0.8965(4) 0.3947(2) 0.0226(18) Uiso 1 1 d . . . . .
O6 O 0.5587(3) 0.9448(4) 0.4177(2) 0.0205(18) Uiso 1 1 d . . . . .
O7 O 0.5052(3) 0.5857(5) 0.4176(2) 0.0234(19) Uiso 1 1 d . . . . .
O8 O 0.4438(3) 0.6450(4) 0.4151(2) 0.0227(18) Uiso 1 1 d . . . . .
O9 O 0.3614(3) 0.5671(4) 0.4176(2) 0.0235(19) Uiso 1 1 d . . . . .
O10 O 0.2954(3) 0.5320(4) 0.4342(2) 0.0226(18) Uiso 1 1 d . . . . .
O11 O 0.2095(3) 0.8524(5) 0.4316(2) 0.027(2) Uiso 1 1 d . . . . .
O12 O 0.2753(3) 0.8969(5) 0.4412(2) 0.035(2) Uiso 1 1 d . . . . .
O13 O 0.4458(3) 0.4502(5) 0.4246(2) 0.029(2) Uiso 1 1 d . . . . .
O14 O 0.3816(3) 0.3972(5) 0.4289(2) 0.027(2) Uiso 1 1 d . . . . .
O15 O 0.5552(3) 0.1446(4) 0.41471(19) 0.0161(16) Uiso 1 1 d . . . . .
O16 O 0.4950(3) 0.0861(4) 0.4231(2) 0.0207(18) Uiso 1 1 d . . . . .
O17 O 0.6437(3) 0.8804(5) 0.5731(2) 0.028(2) Uiso 1 1 d . . . . .
O19 O 0.5991(3) 1.1259(4) 0.58665(19) 0.0179(17) Uiso 1 1 d . . . . .
O21 O 0.4309(9) 0.6301(14) 0.2497(6) 0.136(8) Uiso 1 1 d D . . . .
O22 O 0.3963(3) 0.3794(5) 0.0932(2) 0.032(2) Uiso 1 1 d . . . . .
O23 O 0.3174(5) 0.3753(8) 0.2583(4) 0.075(4) Uiso 1 1 d . . . . .
O24 O 0.3521(3) 0.6230(4) 0.1070(2) 0.0234(19) Uiso 1 1 d . . . . .
O25 O 0.6500(3) 1.2467(4) 0.4916(2) 0.0236(19) Uiso 1 1 d . . . . .
O26 O 0.5942(3) 0.7490(5) 0.4898(2) 0.027(2) Uiso 1 1 d D . . . .
N1 N 0.6749(3) 0.9367(5) 0.4531(2) 0.0130(18) Uiso 1 1 d . . . . .
N2 N 0.6793(3) 0.9807(5) 0.5788(2) 0.0155(19) Uiso 1 1 d . . . . .
H2 H 0.6926 1.0137 0.5679 0.019 Uiso 1 1 calc R U . . .
N5 N 0.5786(3) 1.0498(5) 0.4686(2) 0.0150(19) Uiso 1 1 d . . . . .
N6 N 0.5655(3) 1.0229(5) 0.5952(2) 0.018(2) Uiso 1 1 d . . . . .
H6 H 0.5534 0.9884 0.5846 0.022 Uiso 1 1 calc R U . . .
N10 N 0.4322(4) 0.5015(6) 0.2420(3) 0.031(3) Uiso 1 1 d . . . . .
H10 H 0.4331 0.4650 0.2547 0.037 Uiso 1 1 calc R U . . .
N11 N 0.4348(3) 0.4767(5) 0.1013(2) 0.022(2) Uiso 1 1 d . . . . .
H11 H 0.4493 0.5091 0.0909 0.027 Uiso 1 1 calc R U . . .
N12 N 0.4243(3) 0.4462(5) -0.0254(2) 0.018(2) Uiso 1 1 d . . . . .
N13 N 0.3171(4) 0.4426(6) 0.3778(3) 0.026(2) Uiso 1 1 d . . . . .
N14 N 0.3094(4) 0.4896(6) 0.2527(3) 0.031(3) Uiso 1 1 d . . . . .
H14 H 0.3064 0.5278 0.2639 0.037 Uiso 1 1 calc R U . . .
N15 N 0.3194(3) 0.5191(5) 0.1131(3) 0.022(2) Uiso 1 1 d . . . . .
H15 H 0.3095 0.4837 0.1020 0.026 Uiso 1 1 calc R U . . .
N16 N 0.3276(3) 0.5594(5) -0.0127(2) 0.017(2) Uiso 1 1 d . . . . .
N17 N 0.7252(4) 1.2501(6) 0.4874(3) 0.031(3) Uiso 1 1 d . . . . .
N18 N 0.5192(4) 0.7562(6) 0.4946(3) 0.040(3) Uiso 1 1 d D . . . .
C1 C 0.6768(4) 1.0766(6) 0.4020(3) 0.017(2) Uiso 1 1 d . . . . .
C2 C 0.6940(4) 1.1469(6) 0.4000(3) 0.015(2) Uiso 1 1 d . . . . .
C3 C 0.6664(4) 1.2034(6) 0.4059(3) 0.021(3) Uiso 1 1 d . . . . .
H3 H 0.6358 1.1971 0.4097 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6845(4) 1.2684(6) 0.4060(3) 0.022(3) Uiso 1 1 d . . . . .
H4 H 0.6662 1.3067 0.4097 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7298(4) 1.2771(6) 0.4005(3) 0.019(2) Uiso 1 1 d . . . . .
C6 C 0.7554(4) 1.2221(6) 0.3933(3) 0.024(3) Uiso 1 1 d . . . . .
H6A H 0.7857 1.2284 0.3883 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7379(4) 1.1566(7) 0.3932(3) 0.023(3) Uiso 1 1 d . . . . .
H7 H 0.7562 1.1188 0.3883 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7488(4) 1.3464(6) 0.4027(3) 0.020(2) Uiso 1 1 d . . . . .
C9 C 0.5800(4) 0.8958(6) 0.4060(3) 0.017(2) Uiso 1 1 d . . . . .
C10 C 0.5552(4) 0.8293(6) 0.4055(3) 0.017(2) Uiso 1 1 d . . . . .
C11 C 0.5788(4) 0.7672(6) 0.4052(3) 0.019(2) Uiso 1 1 d . . . . .
H11D H 0.6100 0.7670 0.4034 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5560(4) 0.7072(6) 0.4075(3) 0.016(2) Uiso 1 1 d . . . . .
H12 H 0.5714 0.6653 0.4078 0.019 Uiso 1 1 calc R U . . .
C13 C 0.5102(4) 0.7076(6) 0.4094(3) 0.019(2) Uiso 1 1 d . . . . .
C14 C 0.4876(4) 0.7671(6) 0.4084(3) 0.019(2) Uiso 1 1 d . . . . .
H14D H 0.4564 0.7668 0.4086 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5102(4) 0.8285(6) 0.4070(3) 0.021(3) Uiso 1 1 d . . . . .
H15D H 0.4944 0.8700 0.4072 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4857(4) 0.6411(6) 0.4144(3) 0.017(2) Uiso 1 1 d . . . . .
C17 C 0.3216(4) 0.5791(6) 0.4253(3) 0.017(2) Uiso 1 1 d . . . . .
C18 C 0.3047(4) 0.6496(6) 0.4242(3) 0.014(2) Uiso 1 1 d . . . . .
C19 C 0.2593(4) 0.6595(7) 0.4255(3) 0.023(3) Uiso 1 1 d . . . . .
H19 H 0.2401 0.6214 0.4249 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2421(4) 0.7232(7) 0.4276(3) 0.025(3) Uiso 1 1 d . . . . .
H20 H 0.2112 0.7293 0.4285 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2702(4) 0.7799(6) 0.4285(3) 0.019(2) Uiso 1 1 d . . . . .
C22 C 0.3151(4) 0.7700(6) 0.4261(3) 0.017(2) Uiso 1 1 d . . . . .
H22 H 0.3343 0.8081 0.4263 0.020 Uiso 1 1 calc R U . . .
C23 C 0.3324(4) 0.7050(6) 0.4236(3) 0.018(2) Uiso 1 1 d . . . . .
H23 H 0.3633 0.6986 0.4215 0.021 Uiso 1 1 calc R U . . .
C24 C 0.2512(4) 0.8486(6) 0.4342(3) 0.021(2) Uiso 1 1 d . . . . .
C25 C 0.4220(4) 0.3969(6) 0.4251(3) 0.019(2) Uiso 1 1 d . . . . .
C26 C 0.4452(4) 0.3303(6) 0.4221(3) 0.017(2) Uiso 1 1 d . . . . .
C27 C 0.4214(4) 0.2693(6) 0.4245(3) 0.020(2) Uiso 1 1 d . . . . .
H27 H 0.3903 0.2697 0.4269 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4443(4) 0.2085(6) 0.4234(3) 0.019(2) Uiso 1 1 d . . . . .
H28 H 0.4286 0.1671 0.4258 0.023 Uiso 1 1 calc R U . . .
C29 C 0.4889(4) 0.2068(6) 0.4190(3) 0.018(2) Uiso 1 1 d . . . . .
C30 C 0.5125(4) 0.2682(6) 0.4147(3) 0.020(2) Uiso 1 1 d . . . . .
H30 H 0.5432 0.2677 0.4104 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4900(4) 0.3281(7) 0.4167(3) 0.026(3) Uiso 1 1 d . . . . .
H31 H 0.5057 0.3695 0.4143 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5143(4) 0.1410(6) 0.4190(3) 0.018(2) Uiso 1 1 d . . . . .
C33 C 0.6934(4) 0.9838(6) 0.4721(3) 0.018(2) Uiso 1 1 d . . . . .
H33 H 0.7099 1.0183 0.4612 0.022 Uiso 1 1 calc R U . . .
C34 C 0.6905(4) 0.9864(6) 0.5066(3) 0.020(2) Uiso 1 1 d . . . . .
H34 H 0.7032 1.0229 0.5187 0.024 Uiso 1 1 calc R U . . .
C35 C 0.6685(4) 0.9342(6) 0.5231(3) 0.016(2) Uiso 1 1 d . . . . .
C36 C 0.6501(4) 0.8829(6) 0.5041(3) 0.017(2) Uiso 1 1 d . . . . .
H36 H 0.6349 0.8468 0.5147 0.021 Uiso 1 1 calc R U . . .
C37 C 0.6540(4) 0.8844(6) 0.4692(3) 0.017(2) Uiso 1 1 d . . . . .
H37 H 0.6419 0.8483 0.4564 0.020 Uiso 1 1 calc R U . . .
C38 C 0.6623(4) 0.9305(6) 0.5604(3) 0.022(3) Uiso 1 1 d . . . . .
C39 C 0.6781(4) 0.9861(6) 0.6141(3) 0.020(2) Uiso 1 1 d . . . . .
C40 C 0.6806(4) 1.0496(6) 0.6274(3) 0.022(3) Uiso 1 1 d . . . . .
H40 H 0.6824 1.0874 0.6127 0.026 Uiso 1 1 calc R U . . .
C41 C 0.6807(5) 1.0608(7) 0.6623(3) 0.031(3) Uiso 1 1 d . . . . .
H41 H 0.6816 1.1055 0.6712 0.037 Uiso 1 1 calc R U . . .
C42 C 0.6793(4) 1.0050(6) 0.6828(2) 0.021(3) Uiso 1 1 d D . . . .
C43 C 0.6769(4) 0.9389(7) 0.6690(3) 0.029(3) Uiso 1 1 d . . . . .
H43 H 0.6757 0.9006 0.6834 0.035 Uiso 1 1 calc R U . . .
C44 C 0.6762(4) 0.9303(7) 0.6361(3) 0.025(3) Uiso 1 1 d . . . . .
H44 H 0.6744 0.8858 0.6272 0.030 Uiso 1 1 calc R U . . .
C45A C 0.6694(11) 1.0636(9) 0.7369(3) 0.0324(9) Uiso 0.484(9) 1 d D U P A 1
C46A C 0.6726(7) 1.0562(9) 0.7743(3) 0.0324(9) Uiso 0.484(9) 1 d DG U P A 1
C47A C 0.6907(7) 1.0006(8) 0.7905(4) 0.0324(9) Uiso 0.484(9) 1 d G U P A 1
H47A H 0.7022 0.9638 0.7779 0.039 Uiso 0.484(9) 1 calc R U P A 1
C48A C 0.6921(6) 0.9987(8) 0.8252(4) 0.0324(9) Uiso 0.484(9) 1 d G U P A 1
H48A H 0.7045 0.9606 0.8363 0.039 Uiso 0.484(9) 1 calc R U P A 1
N4A N 0.6753(6) 1.0525(9) 0.8437(3) 0.0324(9) Uiso 0.484(9) 1 d G U P A 1
C49A C 0.6571(6) 1.1081(8) 0.8275(4) 0.0324(9) Uiso 0.484(9) 1 d G U P A 1
H49A H 0.6456 1.1449 0.8401 0.039 Uiso 0.484(9) 1 calc R U P A 1
C50A C 0.6557(6) 1.1100(8) 0.7927(4) 0.0324(9) Uiso 0.484(9) 1 d G U P A 1
H50A H 0.6433 1.1481 0.7816 0.039 Uiso 0.484(9) 1 calc R U P A 1
N3A N 0.6749(9) 1.0068(10) 0.7190(3) 0.0324(9) Uiso 0.484(9) 1 d D U P A 1
O18A O 0.6655(7) 1.1209(8) 0.7252(4) 0.0324(9) Uiso 0.484(9) 1 d D U P A 1
C45B C 0.6928(10) 1.0684(9) 0.7366(3) 0.0324(9) Uiso 0.516(9) 1 d D U P A 2
C46B C 0.6915(6) 1.0617(9) 0.7740(2) 0.0324(9) Uiso 0.516(9) 1 d DG U P A 2
C47B C 0.6659(6) 1.0142(8) 0.7909(3) 0.0324(9) Uiso 0.516(9) 1 d G U P A 2
H47B H 0.6508 0.9800 0.7787 0.039 Uiso 0.516(9) 1 calc R U P A 2
C48B C 0.6625(5) 1.0166(8) 0.8255(3) 0.0324(9) Uiso 0.516(9) 1 d G U P A 2
H48B H 0.6451 0.9841 0.8370 0.039 Uiso 0.516(9) 1 calc R U P A 2
N4B N 0.6847(6) 1.0666(8) 0.8433(2) 0.0324(9) Uiso 0.516(9) 1 d G U P A 2
C49B C 0.7102(6) 1.1141(8) 0.8265(3) 0.0324(9) Uiso 0.516(9) 1 d G U P A 2
H49B H 0.7253 1.1483 0.8387 0.039 Uiso 0.516(9) 1 calc R U P A 2
C50B C 0.7136(6) 1.1117(8) 0.7919(3) 0.0324(9) Uiso 0.516(9) 1 d G U P A 2
H50B H 0.7310 1.1442 0.7804 0.039 Uiso 0.516(9) 1 calc R U P A 2
N3B N 0.6821(9) 1.0136(10) 0.7187(3) 0.0324(9) Uiso 0.516(9) 1 d D U P A 2
O18B O 0.7048(6) 1.1222(8) 0.7240(4) 0.0324(9) Uiso 0.516(9) 1 d D U P A 2
C51 C 0.5592(4) 1.0018(6) 0.4886(3) 0.017(2) Uiso 1 1 d . . . . .
H51 H 0.5450 0.9643 0.4783 0.020 Uiso 1 1 calc R U . . .
C52 C 0.5594(4) 1.0056(6) 0.5226(3) 0.020(2) Uiso 1 1 d . . . . .
H52 H 0.5457 0.9712 0.5356 0.024 Uiso 1 1 calc R U . . .
C53 C 0.5805(4) 1.0617(6) 0.5387(3) 0.014(2) Uiso 1 1 d . . . . .
C54 C 0.6003(4) 1.1095(6) 0.5178(3) 0.021(2) Uiso 1 1 d . . . . .
H54 H 0.6146 1.1480 0.5270 0.025 Uiso 1 1 calc R U . . .
C55 C 0.5989(4) 1.1006(6) 0.4836(3) 0.021(3) Uiso 1 1 d . . . . .
H55 H 0.6135 1.1330 0.4699 0.025 Uiso 1 1 calc R U . . .
C56 C 0.5828(4) 1.0729(6) 0.5755(3) 0.018(2) Uiso 1 1 d . . . . .
C57 C 0.5645(4) 1.0201(6) 0.6303(3) 0.019(2) Uiso 1 1 d . . . . .
C58 C 0.5689(4) 1.0764(7) 0.6509(3) 0.022(3) Uiso 1 1 d . . . . .
H58 H 0.5729 1.1199 0.6413 0.027 Uiso 1 1 calc R U . . .
C59 C 0.5675(4) 1.0699(7) 0.6848(3) 0.024(3) Uiso 1 1 d . . . . .
H59 H 0.5706 1.1093 0.6984 0.028 Uiso 1 1 calc R U . . .
C60 C 0.5617(4) 1.0057(6) 0.7005(3) 0.016(2) Uiso 1 1 d . . . . .
C61 C 0.5570(4) 0.9495(7) 0.6792(3) 0.027(3) Uiso 1 1 d . . . . .
H61 H 0.5522 0.9057 0.6884 0.032 Uiso 1 1 calc R U . . .
C62 C 0.5593(4) 0.9578(6) 0.6451(3) 0.022(3) Uiso 1 1 d . . . . .
H62 H 0.5572 0.9188 0.6312 0.026 Uiso 1 1 calc R U . . .
C64A C 0.5716(10) 0.9531(15) 0.7916(2) 0.0324(9) Uiso 0.330(12) 1 d DG U P B 1
C65A C 0.5500(12) 1.0060(15) 0.8076(5) 0.0324(9) Uiso 0.330(12) 1 d G U P B 1
H65A H 0.5368 1.0413 0.7949 0.039 Uiso 0.330(12) 1 calc R U P B 1
C66A C 0.5476(14) 1.0074(18) 0.8423(5) 0.0324(9) Uiso 0.330(12) 1 d G U P B 1
H66A H 0.5329 1.0436 0.8533 0.039 Uiso 0.330(12) 1 calc R U P B 1
N8A N 0.5669(12) 0.9559(19) 0.8610(2) 0.0324(9) Uiso 0.330(12) 1 d DG U P B 1
C67A C 0.5885(10) 0.9030(15) 0.8449(5) 0.0324(9) Uiso 0.330(12) 1 d G U P B 1
H67A H 0.6017 0.8678 0.8577 0.039 Uiso 0.330(12) 1 calc R U P B 1
C68A C 0.5908(10) 0.9016(13) 0.8102(5) 0.0324(9) Uiso 0.330(12) 1 d G U P B 1
H68A H 0.6056 0.8654 0.7992 0.039 Uiso 0.330(12) 1 calc R U P B 1
C63A C 0.5826(7) 0.9638(11) 0.7555(4) 0.0324(9) Uiso 0.330(12) 1 d D U P B 1
O20A O 0.6137(7) 0.9431(13) 0.7388(6) 0.0324(9) Uiso 0.330(12) 1 d D U P B 1
N7A N 0.5571(14) 1.001(3) 0.7356(11) 0.0324(9) Uiso 0.330(12) 1 d D U P B 1
C64B C 0.5551(5) 0.9543(7) 0.79207(16) 0.0324(9) Uiso 0.670(12) 1 d DG U P B 2
C65B C 0.5449(6) 1.0137(7) 0.8091(3) 0.0324(9) Uiso 0.670(12) 1 d G U P B 2
H65B H 0.5358 1.0528 0.7971 0.039 Uiso 0.670(12) 1 calc R U P B 2
C66B C 0.5479(7) 1.0158(8) 0.8438(3) 0.0324(9) Uiso 0.670(12) 1 d G U P B 2
H66B H 0.5409 1.0564 0.8554 0.039 Uiso 0.670(12) 1 calc R U P B 2
N8B N 0.5611(6) 0.9586(9) 0.86140(17) 0.0324(9) Uiso 0.670(12) 1 d DG U P B 2
C67B C 0.5714(5) 0.8992(7) 0.8444(3) 0.0324(9) Uiso 0.670(12) 1 d G U P B 2
H67B H 0.5805 0.8601 0.8564 0.039 Uiso 0.670(12) 1 calc R U P B 2
C68B C 0.5684(5) 0.8971(6) 0.8097(3) 0.0324(9) Uiso 0.670(12) 1 d G U P B 2
H68B H 0.5754 0.8565 0.7980 0.039 Uiso 0.670(12) 1 calc R U P B 2
O20B O 0.5373(5) 0.8926(6) 0.7429(3) 0.0324(9) Uiso 0.670(12) 1 d D U P B 2
C63B C 0.5507(3) 0.9470(7) 0.7546(3) 0.0324(9) Uiso 0.670(12) 1 d D U P B 2
N7B N 0.5617(8) 1.0012(11) 0.7362(6) 0.0324(9) Uiso 0.670(12) 1 d D U P B 2
N9 N 0.4271(4) 0.5299(6) 0.3679(2) 0.036(3) Uiso 1 1 d G . . . .
C69 C 0.4550(4) 0.4829(6) 0.3531(4) 0.060(5) Uiso 1 1 d G . . . .
H69 H 0.4728 0.4544 0.3666 0.072 Uiso 1 1 calc R U . . .
C70 C 0.4569(6) 0.4777(10) 0.3184(4) 0.141(13) Uiso 1 1 d G . . . .
H70 H 0.4760 0.4456 0.3083 0.169 Uiso 1 1 calc R U . . .
C71 C 0.4309(8) 0.5194(12) 0.2986(2) 0.170(18) Uiso 1 1 d G . . . .
C72 C 0.4029(6) 0.5664(10) 0.3135(3) 0.115(10) Uiso 1 1 d G . . . .
H72 H 0.3851 0.5949 0.2999 0.138 Uiso 1 1 calc R U . . .
C73 C 0.4010(4) 0.5716(6) 0.3481(3) 0.063(5) Uiso 1 1 d G . . . .
H73 H 0.3819 0.6037 0.3582 0.076 Uiso 1 1 calc R U . . .
C74 C 0.4300(14) 0.5694(15) 0.2576(11) 0.148(15) Uiso 1 1 d D . . . .
C75 C 0.4328(4) 0.4948(7) 0.2057(3) 0.024(3) Uiso 1 1 d . . . . .
C76 C 0.4285(5) 0.4300(8) 0.1910(4) 0.035(3) Uiso 1 1 d . . . . .
H76 H 0.4258 0.3911 0.2049 0.042 Uiso 1 1 calc R U . . .
C77 C 0.4283(5) 0.4230(8) 0.1573(4) 0.037(3) Uiso 1 1 d . . . . .
H77 H 0.4249 0.3793 0.1477 0.044 Uiso 1 1 calc R U . . .
C78 C 0.4332(4) 0.4799(6) 0.1364(3) 0.021(3) Uiso 1 1 d . . . . .
C79 C 0.4380(4) 0.5428(7) 0.1512(3) 0.028(3) Uiso 1 1 d . . . . .
H79 H 0.4412 0.5816 0.1373 0.034 Uiso 1 1 calc R U . . .
C80 C 0.4384(5) 0.5514(8) 0.1853(4) 0.036(3) Uiso 1 1 d . . . . .
H80 H 0.4424 0.5952 0.1948 0.043 Uiso 1 1 calc R U . . .
C81 C 0.4158(4) 0.4280(6) 0.0818(3) 0.020(2) Uiso 1 1 d . . . . .
C82 C 0.4204(4) 0.4368(6) 0.0448(3) 0.021(3) Uiso 1 1 d . . . . .
C83 C 0.4013(4) 0.3876(6) 0.0246(3) 0.022(3) Uiso 1 1 d . . . . .
H83 H 0.3863 0.3502 0.0343 0.027 Uiso 1 1 calc R U . . .
C84 C 0.4043(4) 0.3936(6) -0.0099(3) 0.020(2) Uiso 1 1 d . . . . .
H84 H 0.3917 0.3590 -0.0233 0.024 Uiso 1 1 calc R U . . .
C85 C 0.4428(4) 0.4925(6) -0.0061(3) 0.020(2) Uiso 1 1 d . . . . .
H85 H 0.4575 0.5291 -0.0167 0.024 Uiso 1 1 calc R U . . .
C86 C 0.4423(4) 0.4913(6) 0.0291(3) 0.021(3) Uiso 1 1 d . . . . .
H86 H 0.4562 0.5259 0.0418 0.026 Uiso 1 1 calc R U . . .
C87 C 0.3387(5) 0.3958(9) 0.3599(4) 0.042(4) Uiso 1 1 d . . . . .
H87 H 0.3560 0.3636 0.3718 0.050 Uiso 1 1 calc R U . . .
C88 C 0.3377(6) 0.3910(9) 0.3262(4) 0.045(4) Uiso 1 1 d . . . . .
H88 H 0.3529 0.3554 0.3151 0.054 Uiso 1 1 calc R U . . .
C89 C 0.3140(5) 0.4390(8) 0.3079(4) 0.035(3) Uiso 1 1 d . . . . .
C90 C 0.2909(4) 0.4865(7) 0.3256(3) 0.025(3) Uiso 1 1 d . . . . .
H90 H 0.2733 0.5191 0.3142 0.030 Uiso 1 1 calc R U . . .
C91 C 0.2933(4) 0.4867(7) 0.3599(3) 0.025(3) Uiso 1 1 d . . . . .
H91 H 0.2771 0.5203 0.3717 0.030 Uiso 1 1 calc R U . . .
C92 C 0.3121(6) 0.4334(9) 0.2706(4) 0.044(4) Uiso 1 1 d . . . . .
C93 C 0.3106(5) 0.4950(7) 0.2174(3) 0.029(3) Uiso 1 1 d . . . . .
C94 C 0.3035(8) 0.4424(12) 0.1966(6) 0.071(6) Uiso 1 1 d . . . . .
H94 H 0.2928 0.4002 0.2046 0.085 Uiso 1 1 calc R U . . .
C95 C 0.3129(7) 0.4530(11) 0.1614(5) 0.064(5) Uiso 1 1 d . . . . .
H95 H 0.3163 0.4146 0.1473 0.077 Uiso 1 1 calc R U . . .
C96 C 0.3171(4) 0.5159(7) 0.1480(3) 0.024(3) Uiso 1 1 d . . . . .
C97 C 0.3192(5) 0.5703(8) 0.1696(4) 0.037(3) Uiso 1 1 d . . . . .
H97 H 0.3223 0.6149 0.1610 0.044 Uiso 1 1 calc R U . . .
C98 C 0.3170(5) 0.5601(8) 0.2033(4) 0.039(3) Uiso 1 1 d . . . . .
H98 H 0.3197 0.5981 0.2178 0.047 Uiso 1 1 calc R U . . .
C99 C 0.3355(4) 0.5717(6) 0.0946(3) 0.019(2) Uiso 1 1 d . . . . .
C100 C 0.3322(4) 0.5656(6) 0.0566(3) 0.015(2) Uiso 1 1 d . . . . .
C101 C 0.3112(4) 0.5109(7) 0.0405(3) 0.022(3) Uiso 1 1 d . . . . .
H101 H 0.2980 0.4753 0.0530 0.027 Uiso 1 1 calc R U . . .
C102 C 0.3106(4) 0.5109(6) 0.0059(3) 0.022(3) Uiso 1 1 d . . . . .
H102 H 0.2971 0.4736 -0.0051 0.026 Uiso 1 1 calc R U . . .
C103 C 0.3474(4) 0.6109(6) 0.0028(3) 0.021(2) Uiso 1 1 d . . . . .
H103 H 0.3601 0.6460 -0.0103 0.025 Uiso 1 1 calc R U . . .
C104 C 0.3501(4) 0.6151(7) 0.0376(3) 0.023(3) Uiso 1 1 d . . . . .
H104 H 0.3645 0.6526 0.0478 0.027 Uiso 1 1 calc R U . . .
C105 C 0.6879(8) 1.2199(14) 0.4900(6) 0.078(7) Uiso 1 1 d . . . . .
H105 H 0.6888 1.1718 0.4909 0.094 Uiso 1 1 calc R U . . .
C106 C 0.7239(7) 1.3324(11) 0.4889(6) 0.069(6) Uiso 1 1 d . . . . .
H10A H 0.6949 1.3474 0.4967 0.103 Uiso 1 1 calc R U . . .
H10B H 0.7296 1.3510 0.4666 0.103 Uiso 1 1 calc R U . . .
H10C H 0.7466 1.3486 0.5044 0.103 Uiso 1 1 calc R U . . .
C107 C 0.7677(9) 1.2277(15) 0.4858(7) 0.099(9) Uiso 1 1 d . . . . .
H10D H 0.7865 1.2572 0.4994 0.149 Uiso 1 1 calc R U . . .
H10E H 0.7778 1.2289 0.4625 0.149 Uiso 1 1 calc R U . . .
H10F H 0.7693 1.1811 0.4942 0.149 Uiso 1 1 calc R U . . .
C108 C 0.5573(4) 0.7239(9) 0.4924(6) 0.075(6) Uiso 1 1 d D . . . .
H108 H 0.5560 0.6757 0.4928 0.090 Uiso 1 1 calc R U . . .
C109 C 0.5207(9) 0.8306(7) 0.4960(8) 0.109(10) Uiso 1 1 d D . . . .
H10G H 0.5096 0.8400 0.5185 0.164 Uiso 1 1 d R U . . .
H10H H 0.5032 0.8558 0.4796 0.164 Uiso 1 1 d R U . . .
H10I H 0.5515 0.8447 0.4945 0.164 Uiso 1 1 d R U . . .
C110 C 0.4746(5) 0.7313(12) 0.4956(7) 0.096(8) Uiso 1 1 d D . . . .
H11A H 0.4563 0.7585 0.4806 0.144 Uiso 1 1 calc R U . . .
H11B H 0.4633 0.7348 0.5185 0.144 Uiso 1 1 calc R U . . .
H11C H 0.4741 0.6838 0.4885 0.144 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.947(9) 8_755 ?
Zn1 O1 1.978(9) . ?
Zn1 O5 2.017(9) . ?
Zn1 N1 2.171(9) . ?
Zn1 N4A 2.219(15) 7_575 ?
Zn1 N4B 2.23(3) 7_575 ?
Zn2 O2 2.019(10) . ?
Zn2 O6 2.022(9) . ?
Zn2 O15 2.036(8) 1_565 ?
Zn2 N5 2.153(9) . ?
Zn2 N8A 2.17(5) 7_575 ?
Zn2 N8B 2.17(3) 7_575 ?
Zn3 O13 2.001(10) . ?
Zn3 O9 2.011(9) . ?
Zn3 O8 2.025(9) . ?
Zn3 N9 2.138(9) . ?
Zn3 N12 2.161(10) 7_566 ?
Zn4 O11 1.955(9) 8_655 ?
Zn4 O10 1.992(9) . ?
Zn4 O14 2.018(9) . ?
Zn4 N16 2.190(10) 7_566 ?
Zn4 N13 2.201(11) . ?
O1 C1 1.275(15) . ?
O2 C1 1.250(15) . ?
O3 C8 1.291(16) . ?
O3 Zn1 1.947(9) 8_765 ?
O4 C8 1.242(16) . ?
O5 C9 1.236(14) . ?
O6 C9 1.254(14) . ?
O7 C16 1.248(15) . ?
O8 C16 1.277(14) . ?
O9 C17 1.269(14) . ?
O10 C17 1.274(15) . ?
O11 C24 1.275(16) . ?
O11 Zn4 1.955(9) 8_665 ?
O12 C24 1.235(16) . ?
O13 C25 1.277(15) . ?
O14 C25 1.235(15) . ?
O15 C32 1.257(14) . ?
O15 Zn2 2.036(8) 1_545 ?
O16 C32 1.243(15) . ?
O17 C38 1.247(16) . ?
O19 C56 1.240(15) . ?
O21 C74 1.238(10) . ?
O22 C81 1.215(16) . ?
O23 C92 1.26(2) . ?
O24 C99 1.235(15) . ?
O25 C105 1.27(3) . ?
O26 C108 1.230(9) . ?
N1 C33 1.326(15) . ?
N1 C37 1.372(15) . ?
N2 C38 1.339(16) . ?
N2 C39 1.415(15) . ?
N2 H2 0.8800 . ?
N5 C55 1.318(16) . ?
N5 C51 1.372(15) . ?
N6 C56 1.367(16) . ?
N6 C57 1.405(15) . ?
N6 H6 0.8800 . ?
N10 C75 1.456(16) . ?
N10 C74 1.48(4) . ?
N10 H10 0.8800 . ?
N11 C81 1.366(16) . ?
N11 C78 1.407(15) . ?
N11 H11 0.8800 . ?
N12 C85 1.322(16) . ?
N12 C84 1.352(16) . ?
N12 Zn3 2.161(10) 7_565 ?
N13 C91 1.339(17) . ?
N13 C87 1.34(2) . ?
N14 C92 1.32(2) . ?
N14 C93 1.416(18) . ?
N14 H14 0.8800 . ?
N15 C99 1.365(16) . ?
N15 C96 1.399(16) . ?
N15 H15 0.8800 . ?
N16 C102 1.318(16) . ?
N16 C103 1.334(16) . ?
N16 Zn4 2.190(10) 7_565 ?
N17 C105 1.28(3) . ?
N17 C107 1.37(3) . ?
N17 C106 1.63(2) . ?
N18 C108 1.328(9) . ?
N18 C110 1.440(9) . ?
N18 C109 1.468(9) . ?
C1 C2 1.485(16) . ?
C2 C7 1.375(17) . ?
C2 C3 1.414(17) . ?
C3 C4 1.394(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(18) . ?
C5 C8 1.486(17) . ?
C6 C7 1.396(18) . ?
C6 H6A 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.512(16) . ?
C10 C15 1.370(17) . ?
C10 C11 1.420(17) . ?
C11 C12 1.375(17) . ?
C11 H11D 0.9500 . ?
C12 C13 1.392(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.360(17) . ?
C13 C16 1.522(16) . ?
C14 C15 1.394(17) . ?
C14 H14D 0.9500 . ?
C15 H15D 0.9500 . ?
C17 C18 1.484(16) . ?
C18 C23 1.380(16) . ?
C18 C19 1.395(17) . ?
C19 C20 1.362(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(17) . ?
C21 C24 1.490(17) . ?
C22 C23 1.391(16) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.496(16) . ?
C26 C31 1.379(17) . ?
C26 C27 1.407(17) . ?
C27 C28 1.385(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.417(17) . ?
C29 C32 1.510(16) . ?
C30 C31 1.368(18) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.383(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(16) . ?
C35 C38 1.504(16) . ?
C36 C37 1.399(16) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 C40 1.361(18) . ?
C39 C44 1.411(18) . ?
C40 C41 1.413(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.417(18) . ?
C42 N3B 1.446(9) . ?
C42 N3A 1.451(9) . ?
C43 C44 1.326(19) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45A O18A 1.229(9) . ?
C45A N3A 1.341(9) . ?
C45A C46A 1.504(9) . ?
C46A C47A 1.3900 . ?
C46A C50A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A N4A 1.3900 . ?
C48A H48A 0.9500 . ?
N4A C49A 1.3900 . ?
N4A Zn1 2.219(11) 7_576 ?
C49A C50A 1.3900 . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9500 . ?
C45B O18B 1.230(9) . ?
C45B N3B 1.337(9) . ?
C45B C46B 1.504(9) . ?
C46B C47B 1.3900 . ?
C46B C50B 1.3900 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B N4B 1.3900 . ?
C48B H48B 0.9500 . ?
N4B C49B 1.3900 . ?
N4B Zn1 2.228(10) 7_576 ?
C49B C50B 1.3900 . ?
C49B H49B 0.9500 . ?
C50B H50B 0.9500 . ?
C51 C52 1.363(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.430(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(16) . ?
C53 C56 1.490(15) . ?
C54 C55 1.379(17) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 C62 1.374(17) . ?
C57 C58 1.389(17) . ?
C58 C59 1.362(17) . ?
C58 H58 0.9500 . ?
C59 C60 1.423(17) . ?
C59 H59 0.9500 . ?
C60 C61 1.404(18) . ?
C60 N7A 1.41(4) . ?
C60 N7B 1.43(2) . ?
C61 C62 1.377(18) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C64A C65A 1.3900 . ?
C64A C68A 1.3900 . ?
C64A C63A 1.496(10) . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A N8A 1.3900 . ?
C66A H66A 0.9500 . ?
N8A C67A 1.3900 . ?
N8A Zn2 2.168(9) 7_576 ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A H68A 0.9500 . ?
C63A O20A 1.228(10) . ?
C63A N7A 1.333(10) . ?
C64B C65B 1.3900 . ?
C64B C68B 1.3900 . ?
C64B C63B 1.510(9) . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B N8B 1.3900 . ?
C66B H66B 0.9500 . ?
N8B C67B 1.3900 . ?
N8B Zn2 2.174(7) 7_576 ?
C67B C68B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B H68B 0.9500 . ?
O20B C63B 1.239(9) . ?
C63B N7B 1.343(9) . ?
N9 C69 1.3900 . ?
N9 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 C74 1.91(4) . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C75 C80 1.39(2) . ?
C75 C76 1.41(2) . ?
C76 C77 1.36(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.41(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(18) . ?
C79 C80 1.38(2) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.497(16) . ?
C82 C83 1.388(17) . ?
C82 C86 1.412(17) . ?
C83 C84 1.388(17) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.407(17) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.35(2) . ?
C87 H87 0.9500 . ?
C88 C89 1.40(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.37(2) . ?
C89 C92 1.50(2) . ?
C90 C91 1.374(18) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C93 C94 1.35(3) . ?
C93 C98 1.42(2) . ?
C94 C95 1.45(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.36(2) . ?
C95 H95 0.9500 . ?
C96 C97 1.38(2) . ?
C97 C98 1.36(2) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C100 1.527(15) . ?
C100 C104 1.354(17) . ?
C100 C101 1.407(17) . ?
C101 C102 1.386(17) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.396(17) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H108 0.9500 . ?
C109 H10G 0.9795 . ?
C109 H10H 0.9799 . ?
C109 H10I 0.9798 . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 128.3(4) 8_755 . ?
O3 Zn1 O5 95.6(4) 8_755 . ?
O1 Zn1 O5 135.6(4) . . ?
O3 Zn1 N1 93.9(4) 8_755 . ?
O1 Zn1 N1 91.4(3) . . ?
O5 Zn1 N1 91.9(3) . . ?
O3 Zn1 N4A 94(5) 8_755 7_575 ?
O1 Zn1 N4A 85(4) . 7_575 ?
O5 Zn1 N4A 85(5) . 7_575 ?
N1 Zn1 N4A 171(6) . 7_575 ?
O3 Zn1 N4B 85(4) 8_755 7_575 ?
O1 Zn1 N4B 89(5) . 7_575 ?
O5 Zn1 N4B 89(5) . 7_575 ?
N1 Zn1 N4B 178(4) . 7_575 ?
O2 Zn2 O6 114.8(4) . . ?
O2 Zn2 O15 92.5(4) . 1_565 ?
O6 Zn2 O15 152.7(3) . 1_565 ?
O2 Zn2 N5 93.3(4) . . ?
O6 Zn2 N5 90.5(3) . . ?
O15 Zn2 N5 89.1(3) 1_565 . ?
O2 Zn2 N8A 86(8) . 7_575 ?
O6 Zn2 N8A 92(8) . 7_575 ?
O15 Zn2 N8A 89(9) 1_565 7_575 ?
N5 Zn2 N8A 178(8) . 7_575 ?
O2 Zn2 N8B 91(4) . 7_575 ?
O6 Zn2 N8B 89(4) . 7_575 ?
O15 Zn2 N8B 89(4) 1_565 7_575 ?
N5 Zn2 N8B 175(4) . 7_575 ?
O13 Zn3 O9 119.2(4) . . ?
O13 Zn3 O8 147.0(4) . . ?
O9 Zn3 O8 93.6(4) . . ?
O13 Zn3 N9 85.7(4) . . ?
O9 Zn3 N9 89.1(4) . . ?
O8 Zn3 N9 92.0(4) . . ?
O13 Zn3 N12 89.5(4) . 7_566 ?
O9 Zn3 N12 91.4(4) . 7_566 ?
O8 Zn3 N12 93.1(4) . 7_566 ?
N9 Zn3 N12 174.8(4) . 7_566 ?
O11 Zn4 O10 127.9(4) 8_655 . ?
O11 Zn4 O14 94.2(4) 8_655 . ?
O10 Zn4 O14 137.8(4) . . ?
O11 Zn4 N16 94.3(4) 8_655 7_566 ?
O10 Zn4 N16 89.7(4) . 7_566 ?
O14 Zn4 N16 90.0(4) . 7_566 ?
O11 Zn4 N13 88.5(4) 8_655 . ?
O10 Zn4 N13 88.8(4) . . ?
O14 Zn4 N13 89.5(4) . . ?
N16 Zn4 N13 177.2(4) 7_566 . ?
C1 O1 Zn1 115.4(8) . . ?
C1 O2 Zn2 176.1(10) . . ?
C8 O3 Zn1 120.2(8) . 8_765 ?
C9 O5 Zn1 146.1(8) . . ?
C9 O6 Zn2 128.6(8) . . ?
C16 O8 Zn3 102.1(7) . . ?
C17 O9 Zn3 162.4(8) . . ?
C17 O10 Zn4 114.3(8) . . ?
C24 O11 Zn4 121.9(8) . 8_665 ?
C25 O13 Zn3 127.9(8) . . ?
C25 O14 Zn4 155.8(9) . . ?
C32 O15 Zn2 101.7(7) . 1_545 ?
C33 N1 C37 116.9(10) . . ?
C33 N1 Zn1 123.6(8) . . ?
C37 N1 Zn1 119.4(7) . . ?
C38 N2 C39 126.4(10) . . ?
C38 N2 H2 116.8 . . ?
C39 N2 H2 116.8 . . ?
C55 N5 C51 117.4(10) . . ?
C55 N5 Zn2 121.6(8) . . ?
C51 N5 Zn2 120.8(7) . . ?
C56 N6 C57 127.7(10) . . ?
C56 N6 H6 116.1 . . ?
C57 N6 H6 116.1 . . ?
C75 N10 C74 120.1(18) . . ?
C75 N10 H10 120.0 . . ?
C74 N10 H10 120.0 . . ?
C81 N11 C78 126.0(11) . . ?
C81 N11 H11 117.0 . . ?
C78 N11 H11 117.0 . . ?
C85 N12 C84 117.0(10) . . ?
C85 N12 Zn3 121.8(8) . 7_565 ?
C84 N12 Zn3 121.2(8) . 7_565 ?
C91 N13 C87 115.3(12) . . ?
C91 N13 Zn4 125.7(9) . . ?
C87 N13 Zn4 118.9(10) . . ?
C92 N14 C93 126.9(13) . . ?
C92 N14 H14 116.5 . . ?
C93 N14 H14 116.5 . . ?
C99 N15 C96 126.4(11) . . ?
C99 N15 H15 116.8 . . ?
C96 N15 H15 116.8 . . ?
C102 N16 C103 117.9(10) . . ?
C102 N16 Zn4 122.4(8) . 7_565 ?
C103 N16 Zn4 119.6(8) . 7_565 ?
C105 N17 C107 134(2) . . ?
C105 N17 C106 116.1(17) . . ?
C107 N17 C106 110.2(17) . . ?
C108 N18 C110 131.3(14) . . ?
C108 N18 C109 117.0(13) . . ?
C110 N18 C109 111.6(14) . . ?
O2 C1 O1 122.9(11) . . ?
O2 C1 C2 119.7(11) . . ?
O1 C1 C2 117.3(10) . . ?
C7 C2 C3 120.0(11) . . ?
C7 C2 C1 118.9(11) . . ?
C3 C2 C1 121.1(10) . . ?
C4 C3 C2 119.4(11) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.9(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.6(12) . . ?
C6 C5 C8 121.4(11) . . ?
C4 C5 C8 119.0(11) . . ?
C5 C6 C7 121.2(12) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C2 C7 C6 119.8(12) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
O4 C8 O3 123.0(12) . . ?
O4 C8 C5 122.5(11) . . ?
O3 C8 C5 114.4(11) . . ?
O5 C9 O6 127.5(11) . . ?
O5 C9 C10 118.0(10) . . ?
O6 C9 C10 114.5(10) . . ?
C15 C10 C11 119.6(11) . . ?
C15 C10 C9 120.5(11) . . ?
C11 C10 C9 119.8(10) . . ?
C12 C11 C10 119.2(11) . . ?
C12 C11 H11D 120.4 . . ?
C10 C11 H11D 120.4 . . ?
C11 C12 C13 120.2(11) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.6(11) . . ?
C14 C13 C16 120.0(11) . . ?
C12 C13 C16 119.4(11) . . ?
C13 C14 C15 120.0(11) . . ?
C13 C14 H14D 120.0 . . ?
C15 C14 H14D 120.0 . . ?
C10 C15 C14 120.3(12) . . ?
C10 C15 H15D 119.8 . . ?
C14 C15 H15D 119.8 . . ?
O7 C16 O8 121.6(11) . . ?
O7 C16 C13 122.4(10) . . ?
O8 C16 C13 116.0(10) . . ?
O9 C17 O10 121.9(11) . . ?
O9 C17 C18 119.9(10) . . ?
O10 C17 C18 118.2(10) . . ?
C23 C18 C19 119.7(11) . . ?
C23 C18 C17 121.9(10) . . ?
C19 C18 C17 118.3(10) . . ?
C20 C19 C18 120.6(12) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.2(12) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.1(11) . . ?
C22 C21 C24 121.3(11) . . ?
C20 C21 C24 119.4(11) . . ?
C21 C22 C23 120.5(11) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 119.8(11) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O12 C24 O11 124.3(12) . . ?
O12 C24 C21 120.4(12) . . ?
O11 C24 C21 115.3(11) . . ?
O14 C25 O13 124.1(12) . . ?
O14 C25 C26 118.9(11) . . ?
O13 C25 C26 117.0(10) . . ?
C31 C26 C27 119.5(11) . . ?
C31 C26 C25 120.4(11) . . ?
C27 C26 C25 120.1(10) . . ?
C28 C27 C26 118.7(11) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C29 C28 C27 121.4(12) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.8(11) . . ?
C28 C29 C32 121.9(11) . . ?
C30 C29 C32 118.3(10) . . ?
C31 C30 C29 118.6(12) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C26 121.9(12) . . ?
C30 C31 H31 119.0 . . ?
C26 C31 H31 119.0 . . ?
O16 C32 O15 122.4(11) . . ?
O16 C32 C29 120.3(10) . . ?
O15 C32 C29 117.3(10) . . ?
N1 C33 C34 124.7(11) . . ?
N1 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C33 C34 C35 118.4(11) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 118.2(10) . . ?
C36 C35 C38 117.4(10) . . ?
C34 C35 C38 124.4(11) . . ?
C35 C36 C37 119.9(11) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N1 C37 C36 121.6(11) . . ?
N1 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
O17 C38 N2 122.5(11) . . ?
O17 C38 C35 120.0(11) . . ?
N2 C38 C35 117.5(11) . . ?
C40 C39 C44 118.4(11) . . ?
C40 C39 N2 117.1(11) . . ?
C44 C39 N2 124.4(11) . . ?
C39 C40 C41 122.0(12) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 117.7(12) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C41 C42 C43 120.3(10) . . ?
C41 C42 N3B 119.9(13) . . ?
C43 C42 N3B 119.8(13) . . ?
C41 C42 N3A 125.4(13) . . ?
C43 C42 N3A 113.9(12) . . ?
C44 C43 C42 120.3(13) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C39 121.3(13) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
O18A C45A N3A 125.2(14) . . ?
O18A C45A C46A 118.2(14) . . ?
N3A C45A C46A 116.3(11) . . ?
C47A C46A C50A 120.0 . . ?
C47A C46A C45A 124.5(12) . . ?
C50A C46A C45A 115.5(12) . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A N4A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
N4A C48A H48A 120.0 . . ?
C48A N4A C49A 120.0 . . ?
C48A N4A Zn1 126.1(9) . 7_576 ?
C49A N4A Zn1 113.8(9) . 7_576 ?
C50A C49A N4A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
N4A C49A H49A 120.0 . . ?
C49A C50A C46A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C46A C50A H50A 120.0 . . ?
C45A N3A C42 124.3(15) . . ?
O18B C45B N3B 123.4(14) . . ?
O18B C45B C46B 119.5(13) . . ?
N3B C45B C46B 117.1(11) . . ?
C47B C46B C50B 120.0 . . ?
C47B C46B C45B 123.8(12) . . ?
C50B C46B C45B 115.8(11) . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
N4B C48B C47B 120.0 . . ?
N4B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C49B N4B C48B 120.0 . . ?
C49B N4B Zn1 122.8(8) . 7_576 ?
C48B N4B Zn1 117.2(8) . 7_576 ?
N4B C49B C50B 120.0 . . ?
N4B C49B H49B 120.0 . . ?
C50B C49B H49B 120.0 . . ?
C49B C50B C46B 120.0 . . ?
C49B C50B H50B 120.0 . . ?
C46B C50B H50B 120.0 . . ?
C45B N3B C42 129.8(15) . . ?
C52 C51 N5 122.8(11) . . ?
C52 C51 H51 118.6 . . ?
N5 C51 H51 118.6 . . ?
C51 C52 C53 119.5(11) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 116.6(10) . . ?
C54 C53 C56 118.1(10) . . ?
C52 C53 C56 125.4(10) . . ?
C55 C54 C53 119.6(11) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
N5 C55 C54 124.1(12) . . ?
N5 C55 H55 117.9 . . ?
C54 C55 H55 117.9 . . ?
O19 C56 N6 123.6(11) . . ?
O19 C56 C53 120.0(10) . . ?
N6 C56 C53 116.4(10) . . ?
C62 C57 C58 117.9(11) . . ?
C62 C57 N6 117.9(11) . . ?
C58 C57 N6 124.1(11) . . ?
C59 C58 C57 121.0(12) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 121.6(12) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 H59 119.2 . . ?
C61 C60 N7A 123(2) . . ?
C61 C60 C59 116.7(11) . . ?
N7A C60 C59 120(2) . . ?
C61 C60 N7B 123.7(14) . . ?
C59 C60 N7B 119.6(13) . . ?
C62 C61 C60 120.1(12) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C57 C62 C61 122.6(12) . . ?
C57 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C65A C64A C68A 120.0 . . ?
C65A C64A C63A 116.5(18) . . ?
C68A C64A C63A 121.7(18) . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
N8A C66A C65A 120.0 . . ?
N8A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A N8A C67A 120.0 . . ?
C66A N8A Zn2 125.1(17) . 7_576 ?
C67A N8A Zn2 114.6(16) . 7_576 ?
C68A C67A N8A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
N8A C67A H67A 120.0 . . ?
C67A C68A C64A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C64A C68A H68A 120.0 . . ?
O20A C63A N7A 108(3) . . ?
O20A C63A C64A 131(2) . . ?
N7A C63A C64A 122(2) . . ?
C63A N7A C60 125(4) . . ?
C65B C64B C68B 120.0 . . ?
C65B C64B C63B 123.2(10) . . ?
C68B C64B C63B 116.8(10) . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C65B C66B N8B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
N8B C66B H66B 120.0 . . ?
C67B N8B C66B 120.0 . . ?
C67B N8B Zn2 114.9(8) . 7_576 ?
C66B N8B Zn2 124.9(8) . 7_576 ?
C68B C67B N8B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
N8B C67B H67B 120.0 . . ?
C67B C68B C64B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C64B C68B H68B 120.0 . . ?
O20B C63B N7B 124.2(15) . . ?
O20B C63B C64B 119.3(12) . . ?
N7B C63B C64B 116.5(13) . . ?
C63B N7B C60 127(2) . . ?
C69 N9 C73 120.0 . . ?
C69 N9 Zn3 122.3(7) . . ?
C73 N9 Zn3 117.6(7) . . ?
N9 C69 C70 120.0 . . ?
N9 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 C74 90.8(16) . . ?
C70 C71 C74 143.2(17) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 N9 120.0 . . ?
C72 C73 H73 120.0 . . ?
N9 C73 H73 120.0 . . ?
O21 C74 N10 140(4) . . ?
O21 C74 C71 136(4) . . ?
N10 C74 C71 83.9(15) . . ?
C80 C75 C76 119.5(12) . . ?
C80 C75 N10 120.9(12) . . ?
C76 C75 N10 119.6(12) . . ?
C77 C76 C75 120.4(14) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 120.6(14) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 N11 117.7(11) . . ?
C79 C78 C77 118.3(12) . . ?
N11 C78 C77 124.1(12) . . ?
C80 C79 C78 122.4(13) . . ?
C80 C79 H79 118.8 . . ?
C78 C79 H79 118.8 . . ?
C79 C80 C75 118.8(14) . . ?
C79 C80 H80 120.6 . . ?
C75 C80 H80 120.6 . . ?
O22 C81 N11 123.1(11) . . ?
O22 C81 C82 120.6(11) . . ?
N11 C81 C82 116.4(11) . . ?
C83 C82 C86 118.2(11) . . ?
C83 C82 C81 117.0(11) . . ?
C86 C82 C81 124.8(11) . . ?
C84 C83 C82 119.3(12) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
N12 C84 C83 123.4(11) . . ?
N12 C84 H84 118.3 . . ?
C83 C84 H84 118.3 . . ?
N12 C85 C86 124.6(11) . . ?
N12 C85 H85 117.7 . . ?
C86 C85 H85 117.7 . . ?
C85 C86 C82 117.5(11) . . ?
C85 C86 H86 121.3 . . ?
C82 C86 H86 121.3 . . ?
N13 C87 C88 124.7(16) . . ?
N13 C87 H87 117.6 . . ?
C88 C87 H87 117.6 . . ?
C87 C88 C89 119.1(16) . . ?
C87 C88 H88 120.5 . . ?
C89 C88 H88 120.5 . . ?
C90 C89 C88 117.4(14) . . ?
C90 C89 C92 123.1(14) . . ?
C88 C89 C92 119.4(14) . . ?
C89 C90 C91 119.3(13) . . ?
C89 C90 H90 120.3 . . ?
C91 C90 H90 120.3 . . ?
N13 C91 C90 124.1(12) . . ?
N13 C91 H91 117.9 . . ?
C90 C91 H91 117.9 . . ?
O23 C92 N14 123.9(16) . . ?
O23 C92 C89 117.1(16) . . ?
N14 C92 C89 118.7(15) . . ?
C94 C93 C98 118.2(16) . . ?
C94 C93 N14 123.7(15) . . ?
C98 C93 N14 118.0(13) . . ?
C93 C94 C95 117(2) . . ?
C93 C94 H94 121.4 . . ?
C95 C94 H94 121.4 . . ?
C96 C95 C94 122(2) . . ?
C96 C95 H95 118.9 . . ?
C94 C95 H95 118.9 . . ?
C95 C96 C97 117.9(15) . . ?
C95 C96 N15 116.2(14) . . ?
C97 C96 N15 126.0(13) . . ?
C98 C97 C96 120.2(15) . . ?
C98 C97 H97 119.9 . . ?
C96 C97 H97 119.9 . . ?
C97 C98 C93 122.3(15) . . ?
C97 C98 H98 118.9 . . ?
C93 C98 H98 118.9 . . ?
O24 C99 N15 123.4(11) . . ?
O24 C99 C100 119.5(11) . . ?
N15 C99 C100 117.0(10) . . ?
C104 C100 C101 118.6(11) . . ?
C104 C100 C99 118.4(11) . . ?
C101 C100 C99 123.0(10) . . ?
C102 C101 C100 117.6(11) . . ?
C102 C101 H101 121.2 . . ?
C100 C101 H101 121.2 . . ?
N16 C102 C101 124.0(12) . . ?
N16 C102 H102 118.0 . . ?
C101 C102 H102 118.0 . . ?
N16 C103 C104 122.4(11) . . ?
N16 C103 H103 118.8 . . ?
C104 C103 H103 118.8 . . ?
C100 C104 C103 119.6(12) . . ?
C100 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
O25 C105 N17 128(2) . . ?
O25 C105 H105 116.1 . . ?
N17 C105 H105 116.1 . . ?
N17 C106 H10A 109.5 . . ?
N17 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
N17 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
N17 C107 H10D 109.5 . . ?
N17 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
N17 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
O26 C108 N18 127.5(15) . . ?
O26 C108 H108 116.2 . . ?
N18 C108 H108 116.2 . . ?
N18 C109 H10G 102.3 . . ?
N18 C109 H10H 117.7 . . ?
H10G C109 H10H 109.4 . . ?
N18 C109 H10I 108.2 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.4 . . ?
N18 C110 H11A 109.5 . . ?
N18 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
N18 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?

_refine_diff_density_max         4.711
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.263



