# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
# 
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data_CpdTMU-25
_database_code_depnum_ccdc_archive 'CCDC 1431821'
_audit_update_record             
;
2016-02-23 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_CHEMW03_CpdTMU-25           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains 16 DMF molecules and 12 of them have been 
 treated as a diffuse contribution to the overall scattering without 
 specific atom positions by SQUEEZE/PLATON. The treated DMF solvent molecules
 in the lattice calculated by SQUEEZE/PLATON were included in the empirical formula  
;
_vrf_PLAT230_CpdTMU-25           
;
PROBLEM: Hirshfeld Test Diff for    N9     --  C59     ..        7.8 s.u.  
RESPONSE: Due to slight disorders of the relevant fragment and the disorders 
 cannot be modelled properly
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C128 H88 N20 O16 Zn4), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C38 H37 N7 O6 Zn'
_chemical_formula_weight         753.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2920 1.4380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   24.282(5)
_cell_length_b                   19.029(4)
_cell_length_c                   16.190(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.99(3)
_cell_angle_gamma                90
_cell_volume                     7344(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    62905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.954
_cell_measurement_theta_min      1.369
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61034
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.369
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13498
_reflns_number_total             16518
_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.
 
 The protons attaching to C46 and C59 can not be located accurately.
 
 After refinement of the primary molecule and one DMF (N,N-dimethylformamide)
 molecule in the asymmetric unit, attempts to model the residual electron 
 density in the lattice voids as solvents gave unsatisfactory refinements. 
 Subsequently, the electron density in voids was accounted for using 
 PLATON/SQUEEZE (see below). 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.009 0.250 0.047 479 133
2 1.009 0.750 -0.047 480 133
3 0.009 0.750 0.453 479 133
4 -0.009 0.250 0.547 479 133

_platon_squeeze_details          
;
 The unit cell contains 16 DMF molecules and 12 of them have been 
 treated as a diffuse contribution to the overall scattering without 
 specific atom positions by SQUEEZE/PLATON.

 Ref: Spek, A.L. (1990), Acta Cryst. A46, C-34;
 Spek, A.L. (2009), Acta Cryst. D65, 148-155
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.669
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         16518
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.1046
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+32.1625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2586
_refine_ls_wR_factor_ref         0.2651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C54 = C54-C55 = C55-C56 = C56-C57 = C57-C58 = C58-C53
 1.39 with sigma of 0.02
 C59-C60 = N8-C47 = N9-C56
 1.5 with sigma of 0.02
 N9-C59
 1.32 with sigma of 0.02
 N9-C55 \\sim N9-C57
 with sigma of 0.02
3. Restrained planarity
 C53, C54, C55, C56, C57, C58
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O9 \\sim N11 \\sim C100 \\sim C101 \\sim C102: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04
N8 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim
C53: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
N9 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim
C60: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C59 \\sim C60: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
N5 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N9) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq: with sigma
of 0.03 and sigma for terminal atoms of 0.06
Uanis(C51) = Uanis(C52)
Uanis(C55) = Uanis(C53)
5. Others
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H3)=1-FVAR(1)
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(H4)=FVAR(1)
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(H11)=1-FVAR(2)
 Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(H12)=FVAR(2)
 Sof(C200)=Sof(H200)=Sof(C201)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C202)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(3)
 Sof(C100)=Sof(H100)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C102)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48),
  C49(H49), C51(H51), C52(H52), C54(H54), C55(H55), C57(H57), C58(H58),
 C61(H61), C62(H62), C63(H63), C64(H64), C100(H100), C200(H200)
6.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N1A(H1AA,H1AB), N2(H2A,H2B), N2A(H2AA,H2AB)
6.c Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C201(H20A,H20B,H20C), C202(H20D,
 H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.64911(2) 0.55516(3) 0.66477(3) 0.03328(18) Uani 1 1 d . . . . .
Zn2 Zn 0.63598(2) 1.05488(3) 0.35681(3) 0.03292(18) Uani 1 1 d . . . . .
O1 O 0.64662(19) 0.6487(2) 0.6113(3) 0.0599(11) Uani 1 1 d . . . . .
O2 O 0.6519(2) 0.5826(2) 0.5011(3) 0.0702(14) Uani 1 1 d . . . . .
O3 O 0.63922(16) 0.95522(18) 0.3918(2) 0.0439(8) Uani 1 1 d . . . . .
O4 O 0.66052(17) 0.9023(2) 0.2796(2) 0.0475(9) Uani 1 1 d . . . . .
O5 O 0.65023(17) 0.45576(18) 0.6323(2) 0.0458(9) Uani 1 1 d . . . . .
O6 O 0.62336(16) 0.40252(18) 0.7410(2) 0.0412(8) Uani 1 1 d . . . . .
O7 O 0.6361(2) 0.0831(2) 0.5199(3) 0.0631(12) Uani 1 1 d . . . . .
O8 O 0.64144(18) 0.1496(2) 0.4097(3) 0.0581(11) Uani 1 1 d . . . . .
N1 N 0.6602(8) 0.6486(8) 0.3624(10) 0.084(6) Uani 0.405(13) 1 d . . P A 1
H1A H 0.6633 0.6084 0.3898 0.101 Uiso 0.405(13) 1 calc R . P A 1
H1B H 0.6611 0.6494 0.3084 0.101 Uiso 0.405(13) 1 calc R . P A 1
N1A N 0.6539(4) 0.7578(4) 0.2696(5) 0.061(3) Uani 0.595(13) 1 d . . P A 2
H1AA H 0.6524 0.7938 0.2351 0.073 Uiso 0.595(13) 1 calc R . P A 2
H1AB H 0.6549 0.7147 0.2502 0.073 Uiso 0.595(13) 1 calc R . P A 2
N2 N 0.6289(4) 0.2587(4) 0.7503(5) 0.051(3) Uani 0.596(13) 1 d . . P B 1
H2A H 0.6304 0.2950 0.7843 0.061 Uiso 0.596(13) 1 calc R . P B 1
H2B H 0.6248 0.2160 0.7692 0.061 Uiso 0.596(13) 1 calc R . P B 1
N2A N 0.6223(9) 0.1489(8) 0.6576(9) 0.088(6) Uani 0.404(13) 1 d . . P B 2
H2AA H 0.6185 0.1087 0.6302 0.106 Uiso 0.404(13) 1 calc R . P B 2
H2AB H 0.6184 0.1505 0.7105 0.106 Uiso 0.404(13) 1 calc R . P B 2
N3 N 0.55810(19) 0.5565(2) 0.6551(3) 0.0393(9) Uani 1 1 d . . . . .
N4 N 0.3517(2) 0.5969(3) 0.6685(3) 0.0519(12) Uani 1 1 d . . . . .
N5 N -0.0600(3) 0.5374(5) 0.6352(5) 0.090(2) Uani 1 1 d . U . . .
N6 N -0.2594(2) 0.5542(2) 0.6765(3) 0.0444(10) Uani 1 1 d . . . . .
N7 N 0.54535(19) 1.0522(2) 0.3453(3) 0.0392(9) Uani 1 1 d . . . . .
N8 N 0.3345(2) 1.0942(3) 0.3069(3) 0.0595(14) Uani 1 1 d D U . . .
N9 N -0.0700(5) 1.0363(7) 0.3642(7) 0.168(5) Uani 1 1 d D U . . .
N10 N -0.2723(2) 1.0557(2) 0.3629(3) 0.0464(10) Uani 1 1 d . . . . .
C1 C 0.6502(2) 0.6409(3) 0.5345(4) 0.0453(13) Uani 1 1 d . . . . .
C2 C 0.6525(2) 0.7075(3) 0.4862(3) 0.0410(11) Uani 1 1 d . . . . .
C3 C 0.6542(2) 0.7062(3) 0.4014(3) 0.0429(11) Uani 1 1 d . . . . .
H3 H 0.6550 0.6623 0.3737 0.051 Uiso 0.595(13) 1 calc R . P A 2
C4 C 0.6548(2) 0.7691(3) 0.3552(3) 0.0431(12) Uani 1 1 d . . . . .
H4 H 0.6560 0.7680 0.2969 0.052 Uiso 0.405(13) 1 calc R . P A 1
C5 C 0.6537(2) 0.8328(3) 0.3975(3) 0.0361(10) Uani 1 1 d . . . . .
C6 C 0.6508(2) 0.8341(3) 0.4826(3) 0.0431(11) Uani 1 1 d . . . . .
H6 H 0.6483 0.8778 0.5100 0.052 Uiso 1 1 calc R . . . .
C7 C 0.6517(2) 0.7719(3) 0.5273(3) 0.0442(12) Uani 1 1 d . . . . .
H7 H 0.6517 0.7731 0.5860 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6504(2) 0.9013(3) 0.3525(3) 0.0355(10) Uani 1 1 d . . . . .
C9 C 0.6374(2) 0.4016(2) 0.6700(3) 0.0346(10) Uani 1 1 d . . . . .
C10 C 0.6398(2) 0.3333(2) 0.6266(3) 0.0360(10) Uani 1 1 d . . . . .
C11 C 0.6331(2) 0.2689(3) 0.6658(3) 0.0421(11) Uani 1 1 d . . . . .
H11 H 0.6283 0.2675 0.7227 0.050 Uiso 0.404(13) 1 calc R . P B 2
C12 C 0.6337(2) 0.2064(3) 0.6196(4) 0.0441(12) Uani 1 1 d . . . . .
H12 H 0.6294 0.1625 0.6457 0.053 Uiso 0.596(13) 1 calc R . P B 1
C13 C 0.6404(2) 0.2079(3) 0.5367(4) 0.0441(12) Uani 1 1 d . . . . .
C14 C 0.6464(3) 0.2732(3) 0.4983(4) 0.0564(16) Uani 1 1 d . . . . .
H14 H 0.6503 0.2749 0.4410 0.068 Uiso 1 1 calc R . . . .
C15 C 0.6467(3) 0.3333(3) 0.5428(3) 0.0508(14) Uani 1 1 d . . . . .
H15 H 0.6517 0.3768 0.5164 0.061 Uiso 1 1 calc R . . . .
C16 C 0.6400(2) 0.1414(3) 0.4870(4) 0.0518(14) Uani 1 1 d . . . . .
C17 C 0.5314(2) 0.6073(3) 0.6902(3) 0.0433(11) Uani 1 1 d . . . . .
H17 H 0.5533 0.6438 0.7200 0.052 Uiso 1 1 calc R . . . .
C18 C 0.4741(2) 0.6091(3) 0.6853(3) 0.0473(12) Uani 1 1 d . . . . .
H18 H 0.4574 0.6463 0.7109 0.057 Uiso 1 1 calc R . . . .
C19 C 0.4412(3) 0.5562(3) 0.6428(3) 0.0475(13) Uani 1 1 d . . . . .
C20 C 0.4683(3) 0.5051(3) 0.6051(4) 0.0502(13) Uani 1 1 d . . . . .
H20 H 0.4472 0.4686 0.5738 0.060 Uiso 1 1 calc R . . . .
C21 C 0.5263(2) 0.5068(3) 0.6127(3) 0.0428(11) Uani 1 1 d . . . . .
H21 H 0.5440 0.4708 0.5864 0.051 Uiso 1 1 calc R . . . .
C22 C 0.3807(3) 0.5527(3) 0.6347(4) 0.0552(14) Uani 1 1 d . . . . .
H22 H 0.3613 0.5154 0.6026 0.066 Uiso 1 1 calc R . . . .
C23 C 0.2930(3) 0.5866(4) 0.6564(4) 0.0584(16) Uani 1 1 d . . . . .
C24 C 0.2637(4) 0.6322(6) 0.6961(8) 0.130(5) Uani 1 1 d . . . . .
H24 H 0.2834 0.6684 0.7299 0.156 Uiso 1 1 calc R . . . .
C25 C 0.2054(4) 0.6278(7) 0.6888(9) 0.137(5) Uani 1 1 d . . . . .
H25 H 0.1860 0.6623 0.7147 0.164 Uiso 1 1 calc R . . . .
C26 C 0.1761(3) 0.5738(5) 0.6445(5) 0.075(2) Uani 1 1 d . . . . .
C27 C 0.2064(4) 0.5255(6) 0.6114(8) 0.120(4) Uani 1 1 d . . . . .
H27 H 0.1877 0.4854 0.5846 0.144 Uiso 1 1 calc R . . . .
C28 C 0.2637(3) 0.5323(6) 0.6151(8) 0.116(4) Uani 1 1 d . . . . .
H28 H 0.2828 0.4982 0.5882 0.140 Uiso 1 1 calc R . . . .
C29 C 0.1141(3) 0.5656(6) 0.6430(6) 0.093(3) Uani 1 1 d . U . . .
C30 C 0.0852(4) 0.6153(7) 0.6712(8) 0.123(4) Uani 1 1 d . U . . .
H30 H 0.1038 0.6571 0.6933 0.148 Uiso 1 1 calc R . . . .
C31 C 0.0280(4) 0.6083(7) 0.6695(8) 0.123(4) Uani 1 1 d . U . . .
H31 H 0.0086 0.6457 0.6902 0.148 Uiso 1 1 calc R . . . .
C32 C -0.0006(3) 0.5508(6) 0.6397(7) 0.097(3) Uani 1 1 d . U . . .
C33 C 0.0283(4) 0.5006(8) 0.6064(8) 0.138(4) Uani 1 1 d . U . . .
H33 H 0.0091 0.4604 0.5808 0.165 Uiso 1 1 calc R . . . .
C34 C 0.0882(4) 0.5075(7) 0.6095(8) 0.130(4) Uani 1 1 d . U . . .
H34 H 0.1086 0.4714 0.5880 0.156 Uiso 1 1 calc R . . . .
C35 C -0.0831(3) 0.5709(5) 0.6837(5) 0.079(2) Uani 1 1 d . . . . .
H35 H -0.0617 0.6020 0.7232 0.095 Uiso 1 1 calc R . . . .
C36 C -0.1441(3) 0.5634(4) 0.6812(4) 0.0673(19) Uani 1 1 d . . . . .
C37 C -0.1713(3) 0.6071(5) 0.7275(5) 0.084(3) Uani 1 1 d . . . . .
H37 H -0.1506 0.6418 0.7625 0.101 Uiso 1 1 calc R . . . .
C38 C -0.2278(3) 0.6015(5) 0.7241(5) 0.072(2) Uani 1 1 d . . . . .
H38 H -0.2453 0.6327 0.7571 0.086 Uiso 1 1 calc R . . . .
C39 C -0.2335(3) 0.5112(4) 0.6315(5) 0.0685(19) Uani 1 1 d . . . . .
H39 H -0.2553 0.4766 0.5977 0.082 Uiso 1 1 calc R . . . .
C40 C -0.1764(3) 0.5142(4) 0.6312(5) 0.073(2) Uani 1 1 d . . . . .
H40 H -0.1599 0.4829 0.5972 0.088 Uiso 1 1 calc R . . . .
C41 C 0.5122(2) 1.1015(3) 0.3032(3) 0.0445(12) Uani 1 1 d . . . . .
H41 H 0.5291 1.1369 0.2750 0.053 Uiso 1 1 calc R . . . .
C42 C 0.4546(3) 1.1041(3) 0.2983(4) 0.0515(14) Uani 1 1 d . . . . .
H42 H 0.4327 1.1400 0.2671 0.062 Uiso 1 1 calc R . . . .
C43 C 0.4297(2) 1.0526(3) 0.3404(4) 0.0497(13) Uani 1 1 d . . . . .
C44 C 0.4642(3) 1.0026(4) 0.3841(5) 0.0634(17) Uani 1 1 d . . . . .
H44 H 0.4486 0.9663 0.4128 0.076 Uiso 1 1 calc R . . . .
C45 C 0.5208(2) 1.0046(3) 0.3867(4) 0.0489(13) Uani 1 1 d . . . . .
H45 H 0.5437 0.9705 0.4195 0.059 Uiso 1 1 calc R . . . .
C46 C 0.3689(3) 1.0475(4) 0.3413(5) 0.0670(18) Uani 1 1 d . U . . .
C47 C 0.2767(3) 1.0853(5) 0.3149(4) 0.078(2) Uani 1 1 d D U . . .
C48 C 0.2384(3) 1.1324(7) 0.2699(7) 0.117(3) Uani 1 1 d . U . . .
H48 H 0.2501 1.1676 0.2353 0.140 Uiso 1 1 calc R . . . .
C49 C 0.1811(4) 1.1260(9) 0.2776(9) 0.153(4) Uani 1 1 d . U . . .
H49 H 0.1542 1.1577 0.2478 0.184 Uiso 1 1 calc R . . . .
C50 C 0.1640(4) 1.0754(8) 0.3268(6) 0.123(3) Uani 1 1 d . U . . .
C51 C 0.2044(4) 1.0312(8) 0.3703(7) 0.127(3) Uani 1 1 d . U . . .
H51 H 0.1936 0.9962 0.4059 0.153 Uiso 1 1 calc R . . . .
C52 C 0.2584(4) 1.0365(7) 0.3636(7) 0.127(3) Uani 1 1 d . U . . .
H52 H 0.2848 1.0046 0.3943 0.153 Uiso 1 1 calc R . . . .
C53 C 0.1027(5) 1.0747(9) 0.3320(9) 0.173(4) Uani 1 1 d D U . . .
C54 C 0.0623(6) 1.1259(10) 0.3006(9) 0.199(6) Uani 1 1 d D U . . .
H54 H 0.0723 1.1678 0.2751 0.239 Uiso 1 1 calc R . . . .
C55 C 0.0036(5) 1.1121(9) 0.3087(8) 0.173(4) Uani 1 1 d D U . . .
H55 H -0.0251 1.1444 0.2861 0.207 Uiso 1 1 calc R . . . .
C56 C -0.0094(5) 1.0523(8) 0.3491(9) 0.164(5) Uani 1 1 d D U . . .
C57 C 0.0292(4) 1.0036(9) 0.3738(11) 0.189(6) Uani 1 1 d D U . . .
H57 H 0.0200 0.9616 0.3998 0.227 Uiso 1 1 calc R . . . .
C58 C 0.0826(4) 1.0150(9) 0.3613(10) 0.176(5) Uani 1 1 d D U . . .
H58 H 0.1083 0.9772 0.3746 0.211 Uiso 1 1 calc R . . . .
C59 C -0.0961(5) 1.0841(8) 0.3430(9) 0.150(5) Uani 1 1 d D U . . .
C60 C -0.1581(3) 1.0635(6) 0.3591(6) 0.091(3) Uani 1 1 d D U . . .
C61 C -0.1946(3) 1.1149(5) 0.3231(4) 0.076(2) Uani 1 1 d . . . . .
H61 H -0.1811 1.1539 0.2963 0.091 Uiso 1 1 calc R . . . .
C62 C -0.2505(3) 1.1098(4) 0.3258(4) 0.0600(17) Uani 1 1 d . . . . .
H62 H -0.2751 1.1459 0.3004 0.072 Uiso 1 1 calc R . . . .
C63 C -0.2368(3) 1.0068(4) 0.3994(6) 0.073(2) Uani 1 1 d . . . . .
H63 H -0.2512 0.9690 0.4272 0.087 Uiso 1 1 calc R . . . .
C64 C -0.1803(3) 1.0084(4) 0.3988(7) 0.095(3) Uani 1 1 d . . . . .
H64 H -0.1566 0.9720 0.4253 0.114 Uiso 1 1 calc R . . . .
O9 O 0.5097(2) 0.7489(3) 0.8079(3) 0.0761(14) Uani 1 1 d . U . . .
N11 N 0.5080(2) 0.7485(3) 0.9512(3) 0.0529(12) Uani 1 1 d . U . . .
C100 C 0.5093(4) 0.7194(6) 0.8775(6) 0.060(3) Uani 0.698(11) 1 d . U P C 1
H100 H 0.5099 0.6695 0.8768 0.072 Uiso 0.698(11) 1 calc R . P C 1
C101 C 0.5066(3) 0.8258(5) 0.9582(7) 0.061(3) Uani 0.698(11) 1 d . U P C 1
H10A H 0.5043 0.8468 0.9023 0.091 Uiso 0.698(11) 1 calc GR . P C 1
H10B H 0.5407 0.8421 0.9956 0.091 Uiso 0.698(11) 1 calc GR . P C 1
H10C H 0.4737 0.8398 0.9813 0.091 Uiso 0.698(11) 1 calc GR . P C 1
C102 C 0.5098(4) 0.7087(7) 1.0264(8) 0.077(4) Uani 0.698(11) 1 d . U P C 1
H10D H 0.4745 0.7150 1.0466 0.116 Uiso 0.698(11) 1 calc GR . P C 1
H10E H 0.5411 0.7249 1.0695 0.116 Uiso 0.698(11) 1 calc GR . P C 1
H10F H 0.5148 0.6588 1.0147 0.116 Uiso 0.698(11) 1 calc GR . P C 1
C200 C 0.5078(9) 0.7768(11) 0.8767(14) 0.056(6) Uani 0.302(11) 1 d . . P C 2
H200 H 0.5060 0.8266 0.8755 0.068 Uiso 0.302(11) 1 calc R . P C 2
C201 C 0.5101(6) 0.7871(13) 1.0247(16) 0.061(7) Uani 0.302(11) 1 d . U P C 2
H20A H 0.5109 0.8374 1.0118 0.092 Uiso 0.302(11) 1 calc GR . P C 2
H20B H 0.5439 0.7745 1.0653 0.092 Uiso 0.302(11) 1 calc GR . P C 2
H20C H 0.4768 0.7767 1.0486 0.092 Uiso 0.302(11) 1 calc GR . P C 2
C202 C 0.5057(7) 0.6704(11) 0.9543(18) 0.064(7) Uani 0.302(11) 1 d . U P C 2
H20D H 0.5017 0.6515 0.8972 0.096 Uiso 0.302(11) 1 calc GR . P C 2
H20E H 0.4735 0.6559 0.9788 0.096 Uiso 0.302(11) 1 calc GR . P C 2
H20F H 0.5403 0.6525 0.9891 0.096 Uiso 0.302(11) 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.975(4) . ?
Zn1 O4 1.998(3) 4_576 ?
Zn1 O5 1.965(4) . ?
Zn1 N3 2.186(5) . ?
Zn1 N6 2.194(5) 1_655 ?
Zn2 O3 1.977(3) . ?
Zn2 O6 2.012(3) 4_575 ?
Zn2 O8 1.988(4) 1_565 ?
Zn2 N7 2.173(5) . ?
Zn2 N10 2.210(5) 1_655 ?
O1 C1 1.272(7) . ?
O2 C1 1.237(8) . ?
O3 C8 1.264(6) . ?
O4 Zn1 1.998(3) 4_575 ?
O4 C8 1.250(6) . ?
O5 C9 1.267(6) . ?
O6 Zn2 2.013(3) 4_576 ?
O6 C9 1.259(6) . ?
O7 C16 1.243(8) . ?
O8 Zn2 1.989(4) 1_545 ?
O8 C16 1.268(7) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C3 1.287(17) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C4 1.399(9) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C11 1.404(9) . ?
N2A H2AA 0.8800 . ?
N2A H2AB 0.8800 . ?
N2A C12 1.309(16) . ?
N3 C17 1.348(6) . ?
N3 C21 1.326(7) . ?
N4 C22 1.282(8) . ?
N4 C23 1.416(8) . ?
N5 C32 1.453(10) . ?
N5 C35 1.227(11) . ?
N6 Zn1 2.194(5) 1_455 ?
N6 C38 1.329(8) . ?
N6 C39 1.329(8) . ?
N7 C41 1.336(7) . ?
N7 C45 1.331(6) . ?
N8 C46 1.274(9) . ?
N8 C47 1.444(8) . ?
N9 C56 1.568(13) . ?
N9 C59 1.124(13) . ?
N10 Zn2 2.210(5) 1_455 ?
N10 C62 1.349(7) . ?
N10 C63 1.328(9) . ?
C1 C2 1.497(7) . ?
C2 C3 1.382(7) . ?
C2 C7 1.396(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(7) . ?
C5 C6 1.392(7) . ?
C5 C8 1.488(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(7) . ?
C7 H7 0.9500 . ?
C9 C10 1.484(6) . ?
C10 C11 1.404(7) . ?
C10 C15 1.398(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 C14 1.409(8) . ?
C13 C16 1.498(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.352(7) . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(8) . ?
C19 C20 1.380(8) . ?
C19 C22 1.453(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.360(11) . ?
C23 C28 1.356(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.401(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(12) . ?
C26 C27 1.351(12) . ?
C26 C29 1.509(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.309(14) . ?
C29 C34 1.334(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.336(14) . ?
C32 C33 1.356(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.452(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.482(9) . ?
C36 C37 1.369(11) . ?
C36 C40 1.381(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.388(9) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.386(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(8) . ?
C43 C44 1.371(9) . ?
C43 C46 1.483(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(8) . ?
C45 H45 0.9500 . ?
C47 C48 1.392(13) . ?
C47 C52 1.348(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.426(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.364(18) . ?
C50 C51 1.378(16) . ?
C50 C53 1.508(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.342(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.407(15) . ?
C53 C58 1.358(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.478(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(15) . ?
C56 C57 1.324(15) . ?
C57 H57 0.9500 . ?
C57 C58 1.366(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.625(13) . ?
C60 C61 1.373(13) . ?
C60 C64 1.391(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.370(9) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.374(10) . ?
C64 H64 0.9500 . ?
O9 C100 1.261(11) . ?
O9 C200 1.24(2) . ?
N11 C100 1.321(11) . ?
N11 C101 1.477(11) . ?
N11 C102 1.427(11) . ?
N11 C200 1.32(2) . ?
N11 C201 1.39(2) . ?
N11 C202 1.49(2) . ?
C100 H100 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C200 H200 0.9500 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 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
O1 Zn1 O4 91.67(18) . 4_576 ?
O1 Zn1 N3 90.69(17) . . ?
O1 Zn1 N6 89.52(17) . 1_655 ?
O4 Zn1 N3 91.22(16) 4_576 . ?
O4 Zn1 N6 87.95(17) 4_576 1_655 ?
O5 Zn1 O1 138.70(18) . . ?
O5 Zn1 O4 129.26(16) . 4_576 ?
O5 Zn1 N3 93.27(16) . . ?
O5 Zn1 N6 87.11(17) . 1_655 ?
N3 Zn1 N6 179.15(16) . 1_655 ?
O3 Zn2 O6 130.11(15) . 4_575 ?
O3 Zn2 O8 138.61(18) . 1_565 ?
O3 Zn2 N7 89.20(16) . . ?
O3 Zn2 N10 90.55(17) . 1_655 ?
O6 Zn2 N7 87.59(16) 4_575 . ?
O6 Zn2 N10 90.67(17) 4_575 1_655 ?
O8 Zn2 O6 91.27(17) 1_565 4_575 ?
O8 Zn2 N7 92.40(16) 1_565 . ?
O8 Zn2 N10 89.44(17) 1_565 1_655 ?
N7 Zn2 N10 177.49(16) . 1_655 ?
C1 O1 Zn1 108.7(4) . . ?
C8 O3 Zn2 129.4(3) . . ?
C8 O4 Zn1 150.1(4) . 4_575 ?
C9 O5 Zn1 129.6(3) . . ?
C9 O6 Zn2 146.7(3) . 4_576 ?
C16 O8 Zn2 107.6(4) . 1_545 ?
H1A N1 H1B 120.0 . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H1AA N1A H1AB 120.0 . . ?
C4 N1A H1AA 120.0 . . ?
C4 N1A H1AB 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C11 N2 H2A 120.0 . . ?
C11 N2 H2B 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C12 N2A H2AA 120.0 . . ?
C12 N2A H2AB 120.0 . . ?
C17 N3 Zn1 122.6(4) . . ?
C21 N3 Zn1 120.6(3) . . ?
C21 N3 C17 116.8(5) . . ?
C22 N4 C23 118.0(6) . . ?
C35 N5 C32 116.5(9) . . ?
C38 N6 Zn1 120.4(4) . 1_455 ?
C39 N6 Zn1 122.3(4) . 1_455 ?
C39 N6 C38 117.0(6) . . ?
C41 N7 Zn2 121.9(3) . . ?
C45 N7 Zn2 121.1(4) . . ?
C45 N7 C41 116.7(5) . . ?
C46 N8 C47 116.5(7) . . ?
C59 N9 C56 106.6(13) . . ?
C62 N10 Zn2 117.6(4) . 1_455 ?
C63 N10 Zn2 125.2(4) . 1_455 ?
C63 N10 C62 117.2(6) . . ?
O1 C1 C2 115.3(5) . . ?
O2 C1 O1 123.1(5) . . ?
O2 C1 C2 121.6(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 C7 119.7(5) . . ?
C7 C2 C1 119.3(5) . . ?
N1 C3 C2 122.0(9) . . ?
N1 C3 C4 116.6(9) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
N1A C4 C3 113.3(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 N1A 128.4(5) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C8 121.7(4) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 C8 117.5(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
O3 C8 C5 117.4(4) . . ?
O4 C8 O3 124.3(4) . . ?
O4 C8 C5 118.2(4) . . ?
O5 C9 C10 116.7(4) . . ?
O6 C9 O5 124.2(4) . . ?
O6 C9 C10 119.1(4) . . ?
C11 C10 C9 122.2(4) . . ?
C15 C10 C9 118.8(4) . . ?
C15 C10 C11 119.0(4) . . ?
N2 C11 C10 126.6(5) . . ?
N2 C11 C12 114.3(5) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(5) . . ?
C12 C11 H11 120.5 . . ?
N2A C12 C11 115.6(8) . . ?
N2A C12 C13 123.2(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 C16 120.9(5) . . ?
C14 C13 C16 119.8(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.1 . . ?
C14 C15 C10 121.9(5) . . ?
C14 C15 H15 119.1 . . ?
O7 C16 O8 123.4(5) . . ?
O7 C16 C13 121.1(5) . . ?
O8 C16 C13 115.4(6) . . ?
N3 C17 H17 118.2 . . ?
N3 C17 C18 123.7(5) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(5) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C22 123.8(5) . . ?
C20 C19 C18 117.0(6) . . ?
C20 C19 C22 119.2(6) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
N3 C21 C20 122.8(5) . . ?
N3 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N4 C22 C19 124.0(6) . . ?
N4 C22 H22 118.0 . . ?
C19 C22 H22 118.0 . . ?
C24 C23 N4 116.8(6) . . ?
C28 C23 N4 126.4(7) . . ?
C28 C23 C24 116.5(7) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.2(9) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(9) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C29 120.2(8) . . ?
C27 C26 C25 116.7(7) . . ?
C27 C26 C29 122.6(8) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(9) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C27 121.3(8) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C26 121.2(9) . . ?
C30 C29 C34 119.9(8) . . ?
C34 C29 C26 118.9(8) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(11) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.3(11) . . ?
C32 C31 H31 118.8 . . ?
C31 C32 N5 127.2(10) . . ?
C31 C32 C33 116.5(8) . . ?
C33 C32 N5 116.2(9) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(10) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 118.6(9) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N5 C35 H35 119.7 . . ?
N5 C35 C36 120.6(8) . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.7(8) . . ?
C37 C36 C40 116.9(7) . . ?
C40 C36 C35 122.3(8) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.1(8) . . ?
C38 C37 H37 119.5 . . ?
N6 C38 C37 122.6(7) . . ?
N6 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N6 C39 H39 118.2 . . ?
N6 C39 C40 123.6(7) . . ?
C40 C39 H39 118.2 . . ?
C36 C40 C39 118.8(7) . . ?
C36 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N7 C41 H41 118.0 . . ?
N7 C41 C42 123.9(5) . . ?
C42 C41 H41 118.0 . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.2(5) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 C46 125.2(6) . . ?
C44 C43 C42 117.4(5) . . ?
C44 C43 C46 117.4(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(6) . . ?
C45 C44 H44 119.8 . . ?
N7 C45 C44 123.2(6) . . ?
N7 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
N8 C46 C43 121.4(7) . . ?
C48 C47 N8 116.2(8) . . ?
C52 C47 N8 124.5(8) . . ?
C52 C47 C48 119.3(8) . . ?
C47 C48 H48 121.2 . . ?
C47 C48 C49 117.7(11) . . ?
C49 C48 H48 121.2 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(12) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C51 117.6(9) . . ?
C49 C50 C53 116.9(12) . . ?
C51 C50 C53 125.5(12) . . ?
C50 C51 H51 119.1 . . ?
C52 C51 C50 121.7(11) . . ?
C52 C51 H51 119.1 . . ?
C47 C52 H52 118.9 . . ?
C51 C52 C47 122.3(11) . . ?
C51 C52 H52 118.9 . . ?
C54 C53 C50 127.0(15) . . ?
C58 C53 C50 116.8(13) . . ?
C58 C53 C54 115.7(14) . . ?
C53 C54 H54 121.2 . . ?
C53 C54 C55 117.5(15) . . ?
C55 C54 H54 121.2 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(14) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 N9 122.8(11) . . ?
C57 C56 N9 116.6(11) . . ?
C57 C56 C55 120.5(12) . . ?
C56 C57 H57 120.6 . . ?
C56 C57 C58 118.7(16) . . ?
C58 C57 H57 120.6 . . ?
C53 C58 C57 126.8(15) . . ?
C53 C58 H58 116.6 . . ?
C57 C58 H58 116.6 . . ?
N9 C59 C60 103.9(14) . . ?
C61 C60 C59 107.7(9) . . ?
C61 C60 C64 117.2(7) . . ?
C64 C60 C59 135.2(10) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(8) . . ?
C62 C61 H61 120.0 . . ?
N10 C62 C61 122.9(7) . . ?
N10 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
N10 C63 H63 118.5 . . ?
N10 C63 C64 123.0(8) . . ?
C64 C63 H63 118.5 . . ?
C60 C64 H64 120.2 . . ?
C63 C64 C60 119.7(8) . . ?
C63 C64 H64 120.2 . . ?
C100 N11 C101 119.4(8) . . ?
C100 N11 C102 123.1(9) . . ?
C102 N11 C101 117.4(9) . . ?
C200 N11 C201 124.0(15) . . ?
C200 N11 C202 116.4(15) . . ?
C201 N11 C202 119.6(16) . . ?
O9 C100 N11 128.8(9) . . ?
O9 C100 H100 115.6 . . ?
N11 C100 H100 115.6 . . ?
N11 C101 H10A 109.5 . . ?
N11 C101 H10B 109.5 . . ?
N11 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N11 C102 H10D 109.5 . . ?
N11 C102 H10E 109.5 . . ?
N11 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
O9 C200 N11 130.6(17) . . ?
O9 C200 H200 114.7 . . ?
N11 C200 H200 114.7 . . ?
N11 C201 H20A 109.5 . . ?
N11 C201 H20B 109.5 . . ?
N11 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N11 C202 H20D 109.5 . . ?
N11 C202 H20E 109.5 . . ?
N11 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.88 1.94 2.615(18) 132.5 .
N1A H1AA O4 0.88 2.18 2.757(9) 122.5 .
N2 H2A O6 0.88 2.16 2.743(8) 123.3 .
N2A H2AA O7 0.88 1.98 2.635(16) 130.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 3.5(7) . . . . ?
Zn1 O1 C1 C2 -176.4(3) . . . . ?
Zn1 O4 C8 O3 -30.9(11) 4_575 . . . ?
Zn1 O4 C8 C5 151.3(6) 4_575 . . . ?
Zn1 O5 C9 O6 -3.4(8) . . . . ?
Zn1 O5 C9 C10 176.8(3) . . . . ?
Zn1 N3 C17 C18 -179.7(4) . . . . ?
Zn1 N3 C21 C20 179.6(4) . . . . ?
Zn1 N6 C38 C37 -174.0(7) 1_455 . . . ?
Zn1 N6 C39 C40 173.3(6) 1_455 . . . ?
Zn2 O3 C8 O4 -2.0(8) . . . . ?
Zn2 O3 C8 C5 175.8(3) . . . . ?
Zn2 O6 C9 O5 -38.3(9) 4_576 . . . ?
Zn2 O6 C9 C10 141.5(5) 4_576 . . . ?
Zn2 O8 C16 O7 0.4(7) 1_545 . . . ?
Zn2 O8 C16 C13 -176.7(4) 1_545 . . . ?
Zn2 N7 C41 C42 -176.2(4) . . . . ?
Zn2 N7 C45 C44 177.3(5) . . . . ?
Zn2 N10 C62 C61 -177.9(5) 1_455 . . . ?
Zn2 N10 C63 C64 177.5(6) 1_455 . . . ?
O1 C1 C2 C3 -177.4(5) . . . . ?
O1 C1 C2 C7 1.2(7) . . . . ?
O2 C1 C2 C3 2.6(8) . . . . ?
O2 C1 C2 C7 -178.7(5) . . . . ?
O5 C9 C10 C11 172.3(5) . . . . ?
O5 C9 C10 C15 -10.2(8) . . . . ?
O6 C9 C10 C11 -7.5(8) . . . . ?
O6 C9 C10 C15 170.0(5) . . . . ?
N1 C3 C4 C5 -174.2(10) . . . . ?
N1A C4 C5 C6 175.4(7) . . . . ?
N1A C4 C5 C8 0.8(10) . . . . ?
N2 C11 C12 C13 -176.9(6) . . . . ?
N2A C12 C13 C14 173.0(12) . . . . ?
N2A C12 C13 C16 -5.6(14) . . . . ?
N3 C17 C18 C19 0.4(9) . . . . ?
N4 C23 C24 C25 179.7(12) . . . . ?
N4 C23 C28 C27 176.2(10) . . . . ?
N5 C32 C33 C34 -178.3(11) . . . . ?
N5 C35 C36 C37 -171.6(9) . . . . ?
N5 C35 C36 C40 6.5(13) . . . . ?
N6 C39 C40 C36 1.1(13) . . . . ?
N7 C41 C42 C43 0.6(9) . . . . ?
N8 C47 C48 C49 -178.8(10) . . . . ?
N8 C47 C52 C51 178.5(11) . . . . ?
N9 C56 C57 C58 179.5(13) . . . . ?
N9 C59 C60 C61 -171.0(11) . . . . ?
N9 C59 C60 C64 8.7(18) . . . . ?
N10 C63 C64 C60 0.6(14) . . . . ?
C1 C2 C3 N1 -7.8(13) . . . . ?
C1 C2 C3 C4 178.3(5) . . . . ?
C1 C2 C7 C6 -176.7(5) . . . . ?
C2 C3 C4 N1A -177.2(7) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C2 C7 C6 2.0(8) . . . . ?
C3 C4 C5 C6 -1.3(8) . . . . ?
C3 C4 C5 C8 -175.9(5) . . . . ?
C4 C5 C6 C7 2.9(8) . . . . ?
C4 C5 C8 O3 167.3(5) . . . . ?
C4 C5 C8 O4 -14.8(7) . . . . ?
C5 C6 C7 C2 -3.2(9) . . . . ?
C6 C5 C8 O3 -7.5(7) . . . . ?
C6 C5 C8 O4 170.4(5) . . . . ?
C7 C2 C3 N1 173.5(11) . . . . ?
C7 C2 C3 C4 -0.4(8) . . . . ?
C8 C5 C6 C7 177.8(5) . . . . ?
C9 C10 C11 N2 -6.3(10) . . . . ?
C9 C10 C11 C12 177.5(5) . . . . ?
C9 C10 C15 C14 -176.7(6) . . . . ?
C10 C11 C12 N2A -174.1(11) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C11 C10 C15 C14 0.8(10) . . . . ?
C11 C12 C13 C14 -0.3(9) . . . . ?
C11 C12 C13 C16 -179.0(5) . . . . ?
C12 C13 C14 C15 1.2(10) . . . . ?
C12 C13 C16 O7 -3.2(9) . . . . ?
C12 C13 C16 O8 174.0(5) . . . . ?
C13 C14 C15 C10 -1.5(11) . . . . ?
C14 C13 C16 O7 178.2(6) . . . . ?
C14 C13 C16 O8 -4.6(9) . . . . ?
C15 C10 C11 N2 176.2(7) . . . . ?
C15 C10 C11 C12 0.1(8) . . . . ?
C16 C13 C14 C15 179.8(6) . . . . ?
C17 N3 C21 C20 -1.2(8) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C17 C18 C19 C22 179.3(5) . . . . ?
C18 C19 C20 C21 1.9(8) . . . . ?
C18 C19 C22 N4 -2.4(10) . . . . ?
C19 C20 C21 N3 -0.3(9) . . . . ?
C20 C19 C22 N4 178.8(6) . . . . ?
C21 N3 C17 C18 1.1(8) . . . . ?
C22 N4 C23 C24 177.0(9) . . . . ?
C22 N4 C23 C28 3.0(12) . . . . ?
C22 C19 C20 C21 -179.3(5) . . . . ?
C23 N4 C22 C19 -179.2(6) . . . . ?
C23 C24 C25 C26 4(2) . . . . ?
C24 C23 C28 C27 2.2(18) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C24 C25 C26 C29 174.8(12) . . . . ?
C25 C26 C27 C28 -5.4(19) . . . . ?
C25 C26 C29 C30 11.6(17) . . . . ?
C25 C26 C29 C34 -170.8(13) . . . . ?
C26 C27 C28 C23 3(2) . . . . ?
C26 C29 C30 C31 179.6(11) . . . . ?
C26 C29 C34 C33 -178.6(11) . . . . ?
C27 C26 C29 C30 -175.9(12) . . . . ?
C27 C26 C29 C34 1.7(17) . . . . ?
C28 C23 C24 C25 -5.7(19) . . . . ?
C29 C26 C27 C28 -178.1(11) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C29 C34 C33 -1(2) . . . . ?
C30 C31 C32 N5 179.6(11) . . . . ?
C30 C31 C32 C33 -4(2) . . . . ?
C31 C32 C33 C34 5(2) . . . . ?
C32 N5 C35 C36 177.2(8) . . . . ?
C32 C33 C34 C29 -2(2) . . . . ?
C34 C29 C30 C31 2(2) . . . . ?
C35 N5 C32 C31 -22.6(16) . . . . ?
C35 N5 C32 C33 160.6(11) . . . . ?
C35 C36 C37 C38 178.5(8) . . . . ?
C35 C36 C40 C39 -179.0(7) . . . . ?
C36 C37 C38 N6 0.0(14) . . . . ?
C37 C36 C40 C39 -0.8(12) . . . . ?
C38 N6 C39 C40 -0.8(11) . . . . ?
C39 N6 C38 C37 0.3(11) . . . . ?
C40 C36 C37 C38 0.3(13) . . . . ?
C41 N7 C45 C44 3.3(9) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C41 C42 C43 C46 -179.7(6) . . . . ?
C42 C43 C44 C45 0.9(10) . . . . ?
C42 C43 C46 N8 -4.8(10) . . . . ?
C43 C44 C45 N7 -2.7(11) . . . . ?
C44 C43 C46 N8 175.4(7) . . . . ?
C45 N7 C41 C42 -2.2(8) . . . . ?
C46 N8 C47 C48 -173.6(8) . . . . ?
C46 N8 C47 C52 8.1(13) . . . . ?
C46 C43 C44 C45 -179.2(6) . . . . ?
C47 N8 C46 C43 -177.5(6) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C48 C47 C52 C51 0.3(19) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C48 C49 C50 C53 178.4(12) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C49 C50 C53 C54 -9(2) . . . . ?
C49 C50 C53 C58 163.0(14) . . . . ?
C50 C51 C52 C47 1(2) . . . . ?
C50 C53 C54 C55 176.5(13) . . . . ?
C50 C53 C58 C57 177.8(14) . . . . ?
C51 C50 C53 C54 168.1(13) . . . . ?
C51 C50 C53 C58 -20(2) . . . . ?
C52 C47 C48 C49 -0.4(17) . . . . ?
C53 C50 C51 C52 -178.3(13) . . . . ?
C53 C54 C55 C56 2.7(14) . . . . ?
C54 C53 C58 C57 -9(2) . . . . ?
C54 C55 C56 N9 176.6(11) . . . . ?
C54 C55 C56 C57 -6(2) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C56 N9 C59 C60 179.2(8) . . . . ?
C56 C57 C58 C53 6(3) . . . . ?
C58 C53 C54 C55 4.6(14) . . . . ?
C59 N9 C56 C55 -6.1(19) . . . . ?
C59 N9 C56 C57 176.8(15) . . . . ?
C59 C60 C61 C62 178.6(7) . . . . ?
C59 C60 C64 C63 -178.8(9) . . . . ?
C60 C61 C62 N10 0.0(11) . . . . ?
C61 C60 C64 C63 0.9(13) . . . . ?
C62 N10 C63 C64 -1.7(11) . . . . ?
C63 N10 C62 C61 1.4(10) . . . . ?
C64 C60 C61 C62 -1.2(12) . . . . ?
C101 N11 C100 O9 0.4(13) . . . . ?
C102 N11 C100 O9 -177.6(8) . . . . ?
C201 N11 C200 O9 174.8(17) . . . . ?
C202 N11 C200 O9 -5(3) . . . . ?

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

data_CpdTMU-26
_database_code_depnum_ccdc_archive 'CCDC 1431822'
_audit_update_record             
;
2016-02-23 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_audit_creation_date             2016-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_CHEMW03_CpdTMU-26           
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The unit cell contains 16 DMF molecules which have been treated as 
          a diffuse contribution to the overall scattering without specific 
          atom positions by SQUEEZE/PLATON. Theses DMF solvent molecules
          in the lattice were calculated by SQUEEZE/PLATON and included in the
          empirical formula  
;
_vrf_PLAT220_CpdTMU-26           
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        8.7 Ratio 
RESPONSE: Due to slight disorders of some fragments and the disorders 
          which cannot be modelled
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C128 H86.27 N20 O16 Cd4)'
_chemical_formula_sum            'C38 H37 N7 O6 Cd'
_chemical_formula_weight         800.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.7840 1.2080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   24.286(5)
_cell_length_b                   18.962(4)
_cell_length_c                   16.247(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.84(3)
_cell_angle_gamma                90
_cell_volume                     7372(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.911
_cell_measurement_theta_min      0.851
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34459
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.969
_diffrn_reflns_theta_min         0.851
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11669
_reflns_number_total             17609
_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.
 
 The protons attaching to C35, C59, and N10A can not be
 located accurately.
 
 After refinement of the primary molecule, attempts to model the 
 residual electron density in the lattice voids as solvents gave 
 unsatisfactory refinements. Subsequently, the electron density 
 in voids was accounted for using PLATON/SQUEEZE (see below). 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 1.010 0.251 -0.047 485 167
2 0.507 0.250 -0.033 118 27
3 -0.010 0.749 0.047 485 167
4 0.493 0.750 0.032 118 27
5 0.010 0.249 0.453 486 167
6 0.507 0.250 0.467 118 27
7 -0.010 0.751 0.547 483 167
8 0.493 0.750 0.532 118 27

_platon_squeeze_details          
;
 The unit cell contains 16 DMF molecules which have been treated as 
 a diffuse contribution to the overall scattering without specific 
 atom positions by SQUEEZE/PLATON.

 Ref: Spek, A.L. (1990), Acta Cryst. A46, C-34;
 Spek, A.L. (2009), Acta Cryst. D65, 148-155
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.0120(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         17609
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1108
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3160
_refine_ls_wR_factor_ref         0.3367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N3-C22
 1.32 with sigma of 0.02
 C23-C24 = C24-C25 = C25-C26 = C26-C27 = C27-C28 = C28-C23
 1.39 with sigma of 0.02
 N4-C35 = N8-C59
 1.32 with sigma of 0.02
 C29-C30 = C33-C34 = C47-C48 = C49-C50 = C50-C51
 1.39 with sigma of 0.02
 N3-C24 \\sim N3-C28
 with sigma of 0.02
 N4-C31 \\sim N4-C33
 with sigma of 0.02
 N8-C55 \\sim N8-C57
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N3 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
O1 \\sim O2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C19 \\sim C22: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H3)=1-FVAR(1)
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(H4)=FVAR(1)
 Sof(N10A)=Sof(H11)=1-FVAR(2)
 Sof(N10)=Sof(H10A)=Sof(H10B)=Sof(H12)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C48(H48),
  C49(H49), C51(H51), C52(H52), C54(H54), C55(H55), C57(H57), C58(H58),
 C61(H61), C62(H62), C63(H63), C64(H64)
5.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N1A(H1AA,H1AB), N10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.34990(2) 0.05536(2) 0.16450(3) 0.0404(2) Uani 1 1 d . . . . .
Cd2 Cd -0.36524(2) -0.05526(2) 0.35495(3) 0.0406(2) Uani 1 1 d . . . . .
O1 O -0.33907(17) 0.09797(17) 0.2778(2) 0.0279(7) Uani 1 1 d . U . . .
O2 O -0.36238(16) 0.04464(17) 0.3898(2) 0.0266(7) Uani 1 1 d . U . . .
O3 O -0.3491(2) 0.4179(2) 0.5013(3) 0.0443(11) Uani 1 1 d . . . . .
O4 O -0.35185(18) 0.3506(2) 0.6121(3) 0.0379(9) Uani 1 1 d . . . . .
O5 O -0.34827(16) -0.04423(16) 0.1321(2) 0.0262(7) Uani 1 1 d . . . . .
O6 O -0.37711(15) -0.09781(16) 0.2399(2) 0.0241(7) Uani 1 1 d . . . . .
O7 O -0.36005(18) -0.3506(2) -0.0925(3) 0.0372(9) Uani 1 1 d . . . . .
O8 O -0.3641(2) -0.41701(19) 0.0163(3) 0.0438(11) Uani 1 1 d . . . . .
N1 N -0.3455(4) 0.2428(3) 0.2673(4) 0.031(2) Uani 0.529(16) 1 d . . P A 1
H1A H -0.3466 0.2066 0.2333 0.037 Uiso 0.529(16) 1 calc R . P A 1
H1B H -0.3442 0.2860 0.2479 0.037 Uiso 0.529(16) 1 calc R . P A 1
N1A N -0.3360(9) 0.3518(7) 0.3628(9) 0.075(6) Uani 0.471(16) 1 d . . P A 2
H1AA H -0.3296 0.3913 0.3913 0.090 Uiso 0.471(16) 1 calc R . P A 2
H1AB H -0.3353 0.3515 0.3088 0.090 Uiso 0.471(16) 1 calc R . P A 2
N2 N -0.27448(19) -0.0558(2) 0.3598(3) 0.0310(9) Uani 1 1 d . . . . .
N3 N -0.0653(5) -0.0366(8) 0.3613(8) 0.154(5) Uani 1 1 d D U . . .
N4 N 0.3334(2) -0.0952(3) 0.3073(3) 0.0428(12) Uani 1 1 d D . . . .
N5 N 0.54455(19) -0.05363(18) 0.3452(3) 0.0244(8) Uani 1 1 d . . . . .
N6 N -0.2578(2) 0.0544(2) 0.1758(3) 0.0293(9) Uani 1 1 d . . . . .
N7 N -0.0580(2) 0.0383(5) 0.1346(5) 0.0638(18) Uani 1 1 d . . . . .
N8 N 0.3529(2) 0.0959(3) 0.1698(3) 0.0363(10) Uani 1 1 d D . . . .
N9 N 0.55949(18) 0.05605(19) 0.1561(3) 0.0234(8) Uani 1 1 d . . . . .
N10 N -0.3721(4) -0.2420(4) 0.2484(4) 0.031(2) Uani 0.568(15) 1 d . . P B 1
H10A H -0.3706 -0.2056 0.2824 0.037 Uiso 0.568(15) 1 calc R . P B 1
H10B H -0.3767 -0.2848 0.2671 0.037 Uiso 0.568(15) 1 calc R . P B 1
N10A N -0.3814(8) -0.3559(6) 0.1547(9) 0.054(4) Uani 0.432(15) 1 d . . P B 2
C1 C -0.3506(2) 0.0990(2) 0.3511(3) 0.0214(8) Uani 1 1 d . U . . .
C2 C -0.3478(2) 0.1668(2) 0.3948(3) 0.0215(8) Uani 1 1 d . U . . .
C3 C -0.3458(2) 0.2315(2) 0.3550(3) 0.0287(10) Uani 1 1 d . U . . .
H3 H -0.3441 0.2329 0.2971 0.034 Uiso 0.471(16) 1 calc R . P A 2
C4 C -0.3464(2) 0.2946(2) 0.4000(3) 0.0279(10) Uani 1 1 d . U . . .
H4 H -0.3456 0.3387 0.3726 0.034 Uiso 0.529(16) 1 calc R . P A 1
C5 C -0.3480(2) 0.2920(2) 0.4856(3) 0.0268(10) Uani 1 1 d . U . . .
C6 C -0.3495(3) 0.2274(2) 0.5259(3) 0.0295(10) Uani 1 1 d . U . . .
H6 H -0.3503 0.2259 0.5841 0.035 Uiso 1 1 calc R . . . .
C7 C -0.3498(2) 0.1656(2) 0.4813(3) 0.0277(10) Uani 1 1 d . U . . .
H7 H -0.3515 0.1217 0.5088 0.033 Uiso 1 1 calc R . . . .
C8 C -0.3492(2) 0.3591(3) 0.5346(4) 0.0337(11) Uani 1 1 d . . . . .
C9 C -0.3626(2) -0.0989(2) 0.1695(3) 0.0196(8) Uani 1 1 d . . . . .
C10 C -0.3596(2) -0.1669(2) 0.1265(3) 0.0226(9) Uani 1 1 d . . . . .
C11 C -0.3671(2) -0.2319(2) 0.1656(3) 0.0266(10) Uani 1 1 d . . . . .
H11 H -0.3720 -0.2338 0.2223 0.032 Uiso 0.432(15) 1 calc R . P B 2
C12 C -0.3672(2) -0.2942(2) 0.1173(3) 0.0256(9) Uani 1 1 d . . . . .
H12 H -0.3720 -0.3386 0.1424 0.031 Uiso 0.568(15) 1 calc R . P B 1
C13 C -0.3605(2) -0.2919(2) 0.0342(3) 0.0269(10) Uani 1 1 d . . . . .
C14 C -0.3542(3) -0.2267(3) -0.0036(3) 0.0383(14) Uani 1 1 d . . . . .
H14 H -0.3501 -0.2247 -0.0606 0.046 Uiso 1 1 calc R . . . .
C15 C -0.3541(3) -0.1658(2) 0.0419(3) 0.0334(12) Uani 1 1 d . . . . .
H15 H -0.3502 -0.1217 0.0156 0.040 Uiso 1 1 calc R . . . .
C16 C -0.3613(2) -0.3586(3) -0.0157(4) 0.0326(11) Uani 1 1 d . . . . .
C17 C -0.2388(3) -0.0064(3) 0.3957(6) 0.0535(18) Uani 1 1 d . . . . .
H17 H -0.2538 0.0322 0.4219 0.064 Uiso 1 1 calc R . . . .
C18 C -0.1811(3) -0.0076(5) 0.3971(8) 0.083(3) Uani 1 1 d . . . . .
H18 H -0.1573 0.0280 0.4247 0.100 Uiso 1 1 calc R . . . .
C19 C -0.1601(4) -0.0638(6) 0.3556(8) 0.090(4) Uani 1 1 d . U . . .
C20 C -0.1956(3) -0.1142(6) 0.3203(5) 0.063(2) Uani 1 1 d . . . . .
H20 H -0.1814 -0.1533 0.2939 0.076 Uiso 1 1 calc R . . . .
C21 C -0.2516(3) -0.1101(4) 0.3220(4) 0.0454(15) Uani 1 1 d . . . . .
H21 H -0.2754 -0.1463 0.2959 0.055 Uiso 1 1 calc R . . . .
C22 C -0.1021(4) -0.0771(8) 0.3482(9) 0.122(4) Uani 1 1 d D U . . .
H22 H -0.0933 -0.1231 0.3311 0.146 Uiso 1 1 calc R . . . .
C23 C -0.0100(5) -0.0488(9) 0.3499(10) 0.136(5) Uani 1 1 d D U . . .
C24 C 0.0294(4) -0.0021(10) 0.3795(11) 0.158(6) Uani 1 1 d D U . . .
H24 H 0.0221 0.0358 0.4142 0.190 Uiso 1 1 calc R . . . .
C25 C 0.0816(5) -0.0114(10) 0.3575(11) 0.151(5) Uani 1 1 d D U . . .
H25 H 0.1051 0.0288 0.3595 0.182 Uiso 1 1 calc R . . . .
C26 C 0.1018(4) -0.0741(9) 0.3331(8) 0.123(5) Uani 1 1 d D U . . .
C27 C 0.0609(6) -0.1202(11) 0.3015(12) 0.157(5) Uani 1 1 d D U . . .
H27 H 0.0693 -0.1598 0.2700 0.189 Uiso 1 1 calc R . . . .
C28 C 0.0058(6) -0.1094(11) 0.3157(12) 0.170(6) Uani 1 1 d D U . . .
H28 H -0.0212 -0.1456 0.3009 0.204 Uiso 1 1 calc R . . . .
C29 C 0.1628(3) -0.0798(8) 0.3268(6) 0.091(3) Uani 1 1 d D U . . .
C30 C 0.2013(4) -0.0364(8) 0.3705(8) 0.108(4) Uani 1 1 d D U . . .
H30 H 0.1891 -0.0034 0.4075 0.130 Uiso 1 1 calc R . . . .
C31 C 0.2582(4) -0.0372(8) 0.3645(8) 0.102(4) Uani 1 1 d D U . . .
H31 H 0.2830 -0.0033 0.3936 0.123 Uiso 1 1 calc R . . . .
C32 C 0.2773(3) -0.0870(5) 0.3165(4) 0.0570(19) Uani 1 1 d . U . . .
C33 C 0.2378(4) -0.1334(8) 0.2687(7) 0.094(3) Uani 1 1 d D U . . .
H33 H 0.2495 -0.1704 0.2363 0.112 Uiso 1 1 calc R . . . .
C34 C 0.1832(4) -0.1225(9) 0.2715(8) 0.115(4) Uani 1 1 d D U . . .
H34 H 0.1567 -0.1467 0.2316 0.138 Uiso 1 1 calc R . . . .
C35 C 0.3687(3) -0.0487(4) 0.3426(5) 0.0507(17) Uani 1 1 d D . . . .
C36 C 0.4283(2) -0.0535(3) 0.3407(4) 0.0317(11) Uani 1 1 d . . . . .
C37 C 0.4632(3) -0.0030(3) 0.3866(5) 0.0446(15) Uani 1 1 d . . . . .
H37 H 0.4476 0.0319 0.4176 0.054 Uiso 1 1 calc R . . . .
C38 C 0.5199(2) -0.0038(3) 0.3869(4) 0.0346(12) Uani 1 1 d . . . . .
H38 H 0.5425 0.0317 0.4171 0.041 Uiso 1 1 calc R . . . .
C39 C 0.5112(2) -0.1025(3) 0.3018(3) 0.0311(10) Uani 1 1 d . . . . .
H39 H 0.5279 -0.1372 0.2719 0.037 Uiso 1 1 calc R . . . .
C40 C 0.4541(2) -0.1047(3) 0.2987(3) 0.0339(11) Uani 1 1 d . . . . .
H40 H 0.4324 -0.1408 0.2682 0.041 Uiso 1 1 calc R . . . .
C41 C -0.2271(3) 0.1039(4) 0.2223(4) 0.0505(16) Uani 1 1 d . . . . .
H41 H -0.2458 0.1356 0.2535 0.061 Uiso 1 1 calc R . . . .
C42 C -0.1709(3) 0.1110(5) 0.2271(5) 0.061(2) Uani 1 1 d . . . . .
H42 H -0.1510 0.1470 0.2605 0.073 Uiso 1 1 calc R . . . .
C43 C -0.1429(3) 0.0639(4) 0.1816(4) 0.0482(16) Uani 1 1 d . . . . .
C44 C -0.1749(3) 0.0143(4) 0.1321(5) 0.0541(17) Uani 1 1 d . . . . .
H44 H -0.1577 -0.0174 0.0990 0.065 Uiso 1 1 calc R . . . .
C45 C -0.2320(3) 0.0113(4) 0.1310(5) 0.0461(15) Uani 1 1 d . . . . .
H45 H -0.2533 -0.0230 0.0968 0.055 Uiso 1 1 calc R . . . .
C46 C -0.0815(3) 0.0708(6) 0.1830(5) 0.062(2) Uani 1 1 d . . . . .
H46 H -0.0602 0.1014 0.2226 0.075 Uiso 1 1 calc R . . . .
C47 C 0.0011(3) 0.0515(6) 0.1395(6) 0.075(3) Uani 1 1 d D U . . .
C48 C 0.0283(4) 0.1113(6) 0.1653(8) 0.088(3) Uani 1 1 d D U . . .
H48 H 0.0083 0.1497 0.1834 0.106 Uiso 1 1 calc R . . . .
C49 C 0.0856(4) 0.1178(7) 0.1659(9) 0.097(3) Uani 1 1 d D U . . .
H49 H 0.1039 0.1604 0.1853 0.117 Uiso 1 1 calc R . . . .
C50 C 0.1153(3) 0.0657(5) 0.1399(6) 0.069(2) Uani 1 1 d D U . . .
C51 C 0.0892(4) 0.0082(7) 0.1104(8) 0.107(4) Uani 1 1 d D U . . .
H51 H 0.1102 -0.0293 0.0923 0.129 Uiso 1 1 calc R . . . .
C52 C 0.0303(4) 0.0002(8) 0.1048(9) 0.108(4) Uani 1 1 d . U . . .
H52 H 0.0115 -0.0397 0.0777 0.129 Uiso 1 1 calc R . . . .
C53 C 0.1767(3) 0.0743(5) 0.1461(5) 0.062(2) Uani 1 1 d . U . . .
C54 C 0.2087(4) 0.1247(7) 0.1971(8) 0.089(3) Uani 1 1 d . U . . .
H54 H 0.1904 0.1541 0.2312 0.107 Uiso 1 1 calc R . . . .
C55 C 0.2636(3) 0.1333(6) 0.1998(7) 0.083(3) Uani 1 1 d D U . . .
H55 H 0.2820 0.1720 0.2300 0.100 Uiso 1 1 calc R . . . .
C56 C 0.2950(3) 0.0857(4) 0.1587(4) 0.0456(15) Uani 1 1 d . U . . .
C57 C 0.2654(4) 0.0331(6) 0.1131(8) 0.086(3) Uani 1 1 d D U . . .
H57 H 0.2850 -0.0003 0.0854 0.103 Uiso 1 1 calc R . . . .
C58 C 0.2076(4) 0.0270(6) 0.1060(8) 0.091(3) Uani 1 1 d . U . . .
H58 H 0.1888 -0.0100 0.0733 0.110 Uiso 1 1 calc R . . . .
C59 C 0.3811(3) 0.0511(3) 0.1350(4) 0.0414(13) Uani 1 1 d D . . . .
C60 C 0.4429(2) 0.0561(3) 0.1442(3) 0.0295(10) Uani 1 1 d . . . . .
C61 C 0.4757(2) 0.1087(3) 0.1879(3) 0.0321(10) Uani 1 1 d . . . . .
H61 H 0.4589 0.1452 0.2150 0.039 Uiso 1 1 calc R . . . .
C62 C 0.5326(2) 0.1072(3) 0.1916(3) 0.0288(10) Uani 1 1 d . . . . .
H62 H 0.5542 0.1440 0.2207 0.035 Uiso 1 1 calc R . . . .
C63 C 0.5276(2) 0.0060(3) 0.1129(3) 0.0293(10) Uani 1 1 d . . . . .
H63 H 0.5453 -0.0303 0.0866 0.035 Uiso 1 1 calc R . . . .
C64 C 0.4700(2) 0.0051(3) 0.1054(3) 0.0335(11) Uani 1 1 d . . . . .
H64 H 0.4490 -0.0308 0.0734 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 1.986(3) . ?
Cd1 O4 1.973(4) 4_565 ?
Cd1 O5 1.962(3) . ?
Cd1 N6 2.212(5) . ?
Cd1 N9 2.181(4) 1_455 ?
Cd1 C8 2.664(5) 4_565 ?
Cd2 O2 1.975(3) . ?
Cd2 O6 2.010(3) . ?
Cd2 O7 1.972(3) 4_556 ?
Cd2 N2 2.192(5) . ?
Cd2 N5 2.170(5) 1_455 ?
Cd2 C16 2.650(5) 4_556 ?
O1 C1 1.270(5) . ?
O2 C1 1.265(5) . ?
O3 C8 1.239(7) . ?
O4 Cd1 1.973(4) 4_566 ?
O4 C8 1.282(7) . ?
O5 C9 1.279(5) . ?
O6 C9 1.254(5) . ?
O7 Cd2 1.972(3) 4 ?
O7 C16 1.262(7) . ?
O8 C16 1.231(7) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C3 1.443(8) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C4 1.289(16) . ?
N2 C17 1.341(8) . ?
N2 C21 1.364(8) . ?
N3 C22 1.170(14) . ?
N3 C23 1.407(16) . ?
N4 C32 1.406(8) . ?
N4 C35 1.293(9) . ?
N5 Cd2 2.170(5) 1_655 ?
N5 C38 1.360(6) . ?
N5 C39 1.348(7) . ?
N6 C41 1.346(8) . ?
N6 C45 1.324(7) . ?
N7 C46 1.215(12) . ?
N7 C47 1.446(9) . ?
N8 C56 1.400(8) . ?
N8 C59 1.282(8) . ?
N9 Cd1 2.181(4) 1_655 ?
N9 C62 1.353(6) . ?
N9 C63 1.345(6) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C11 1.385(8) . ?
N10A C12 1.389(13) . ?
C1 C2 1.466(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.414(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(7) . ?
C5 C6 1.392(7) . ?
C5 C8 1.505(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(6) . ?
C7 H7 0.9500 . ?
C8 Cd1 2.663(5) 4_566 ?
C9 C10 1.476(5) . ?
C10 C11 1.413(6) . ?
C10 C15 1.403(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.418(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 C14 1.400(6) . ?
C13 C16 1.501(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(6) . ?
C15 H15 0.9500 . ?
C16 Cd2 2.650(5) 4 ?
C17 H17 0.9500 . ?
C17 C18 1.398(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(17) . ?
C19 C20 1.348(16) . ?
C19 C22 1.457(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.332(16) . ?
C23 C28 1.359(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(16) . ?
C26 C27 1.357(15) . ?
C26 C29 1.506(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.412(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.352(13) . ?
C29 C34 1.362(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.354(13) . ?
C32 C33 1.429(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.351(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.455(8) . ?
C36 C37 1.404(8) . ?
C36 C40 1.395(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.381(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.360(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.407(11) . ?
C43 C44 1.386(11) . ?
C43 C46 1.494(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.343(12) . ?
C47 C52 1.381(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.395(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.334(12) . ?
C50 C51 1.308(12) . ?
C50 C53 1.488(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.427(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.407(12) . ?
C53 C58 1.399(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.335(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.419(10) . ?
C56 C57 1.370(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.487(8) . ?
C60 C61 1.393(7) . ?
C60 C64 1.381(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.372(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.382(8) . ?
C64 H64 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 N6 87.36(17) . . ?
O1 Cd1 N9 91.62(16) . 1_455 ?
O1 Cd1 C8 117.95(17) . 4_565 ?
O4 Cd1 O1 91.22(16) 4_565 . ?
O4 Cd1 N6 89.57(17) 4_565 . ?
O4 Cd1 N9 91.02(16) 4_565 1_455 ?
O4 Cd1 C8 27.26(19) 4_565 4_565 ?
O5 Cd1 O1 129.37(14) . . ?
O5 Cd1 O4 138.97(16) . 4_565 ?
O5 Cd1 N6 87.04(16) . . ?
O5 Cd1 N9 93.17(15) . 1_455 ?
O5 Cd1 C8 111.74(17) . 4_565 ?
N6 Cd1 C8 85.87(17) . 4_565 ?
N9 Cd1 N6 178.84(15) 1_455 . ?
N9 Cd1 C8 95.11(16) 1_455 4_565 ?
O2 Cd2 O6 130.07(14) . . ?
O2 Cd2 N2 90.49(16) . . ?
O2 Cd2 N5 89.59(15) . 1_455 ?
O2 Cd2 C16 111.67(16) . 4_556 ?
O6 Cd2 N2 90.86(17) . . ?
O6 Cd2 N5 87.44(15) . 1_455 ?
O6 Cd2 C16 118.00(16) . 4_556 ?
O7 Cd2 O2 138.35(17) 4_556 . ?
O7 Cd2 O6 91.57(16) 4_556 . ?
O7 Cd2 N2 89.46(16) 4_556 . ?
O7 Cd2 N5 91.92(16) 4_556 1_455 ?
O7 Cd2 C16 26.93(18) 4_556 4_556 ?
N2 Cd2 C16 93.93(17) . 4_556 ?
N5 Cd2 N2 177.83(16) 1_455 . ?
N5 Cd2 C16 88.06(16) 1_455 4_556 ?
C1 O1 Cd1 149.3(3) . . ?
C1 O2 Cd2 129.7(3) . . ?
C8 O4 Cd1 107.9(3) . 4_566 ?
C9 O5 Cd1 129.2(3) . . ?
C9 O6 Cd2 146.8(3) . . ?
C16 O7 Cd2 108.0(3) . 4 ?
H1A N1 H1B 120.0 . . ?
C3 N1 H1A 120.0 . . ?
C3 N1 H1B 120.0 . . ?
H1AA N1A H1AB 120.0 . . ?
C4 N1A H1AA 120.0 . . ?
C4 N1A H1AB 120.0 . . ?
C17 N2 Cd2 125.7(4) . . ?
C17 N2 C21 116.1(6) . . ?
C21 N2 Cd2 118.2(4) . . ?
C22 N3 C23 125.8(14) . . ?
C35 N4 C32 117.3(6) . . ?
C38 N5 Cd2 119.9(4) . 1_655 ?
C39 N5 Cd2 122.5(3) . 1_655 ?
C39 N5 C38 117.5(5) . . ?
C41 N6 Cd1 119.8(4) . . ?
C45 N6 Cd1 121.8(4) . . ?
C45 N6 C41 118.0(6) . . ?
C46 N7 C47 116.5(8) . . ?
C59 N8 C56 116.8(5) . . ?
C62 N9 Cd1 122.2(3) . 1_655 ?
C63 N9 Cd1 121.0(3) . 1_655 ?
C63 N9 C62 116.8(5) . . ?
H10A N10 H10B 120.0 . . ?
C11 N10 H10A 120.0 . . ?
C11 N10 H10B 120.0 . . ?
O1 C1 C2 117.9(4) . . ?
O2 C1 O1 124.0(4) . . ?
O2 C1 C2 118.0(4) . . ?
C3 C2 C1 123.4(4) . . ?
C3 C2 C7 119.1(4) . . ?
C7 C2 C1 117.4(4) . . ?
C2 C3 N1 126.7(5) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 N1 112.9(5) . . ?
C4 C3 H3 119.8 . . ?
N1A C4 C3 117.0(8) . . ?
N1A C4 C5 122.5(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C8 120.2(4) . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 C8 119.5(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
O3 C8 Cd1 78.4(3) . 4_566 ?
O3 C8 O4 123.1(4) . . ?
O3 C8 C5 121.9(5) . . ?
O4 C8 Cd1 44.8(2) . 4_566 ?
O4 C8 C5 114.9(5) . . ?
C5 C8 Cd1 159.6(4) . 4_566 ?
O5 C9 C10 116.3(4) . . ?
O6 C9 O5 124.2(4) . . ?
O6 C9 C10 119.4(4) . . ?
C11 C10 C9 121.9(4) . . ?
C15 C10 C9 118.1(4) . . ?
C15 C10 C11 119.7(4) . . ?
N10 C11 C10 126.7(4) . . ?
N10 C11 C12 115.5(5) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.8(4) . . ?
C12 C11 H11 121.1 . . ?
N10A C12 C11 115.9(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 N10A 122.2(7) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 C16 120.4(4) . . ?
C14 C13 C16 120.0(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
O7 C16 Cd2 45.1(2) . 4 ?
O7 C16 C13 115.7(5) . . ?
O8 C16 Cd2 77.5(3) . 4 ?
O8 C16 O7 122.5(5) . . ?
O8 C16 C13 121.8(5) . . ?
C13 C16 Cd2 160.6(4) . 4 ?
N2 C17 H17 117.7 . . ?
N2 C17 C18 124.6(8) . . ?
C18 C17 H17 117.7 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.8(9) . . ?
C19 C18 H18 121.6 . . ?
C18 C19 C22 127.5(13) . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 C22 113.4(12) . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(8) . . ?
C21 C20 H20 119.5 . . ?
N2 C21 C20 122.4(8) . . ?
N2 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
N3 C22 C19 126.1(16) . . ?
N3 C22 H22 116.9 . . ?
C19 C22 H22 116.9 . . ?
C24 C23 N3 119.1(13) . . ?
C24 C23 C28 118.3(14) . . ?
C28 C23 N3 122.4(13) . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.1(17) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 H25 117.5 . . ?
C26 C25 C24 125.0(16) . . ?
C26 C25 H25 117.5 . . ?
C25 C26 C29 119.1(12) . . ?
C27 C26 C25 113.1(13) . . ?
C27 C26 C29 126.4(14) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.9(17) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 122.1(18) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C26 121.3(11) . . ?
C30 C29 C34 114.3(9) . . ?
C34 C29 C26 124.0(11) . . ?
C29 C30 H30 118.0 . . ?
C29 C30 C31 123.9(11) . . ?
C31 C30 H30 118.0 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(12) . . ?
C32 C31 H31 120.5 . . ?
N4 C32 C33 116.5(8) . . ?
C31 C32 N4 124.9(8) . . ?
C31 C32 C33 118.6(8) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.3(12) . . ?
C34 C33 H33 121.3 . . ?
C29 C34 H34 117.2 . . ?
C33 C34 C29 125.6(12) . . ?
C33 C34 H34 117.2 . . ?
N4 C35 C36 122.3(6) . . ?
C37 C36 C35 117.3(6) . . ?
C40 C36 C35 125.7(6) . . ?
C40 C36 C37 116.9(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(5) . . ?
C38 C37 H37 119.7 . . ?
N5 C38 C37 122.1(5) . . ?
N5 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N5 C39 H39 118.3 . . ?
N5 C39 C40 123.4(5) . . ?
C40 C39 H39 118.3 . . ?
C36 C40 H40 120.2 . . ?
C39 C40 C36 119.6(5) . . ?
C39 C40 H40 120.2 . . ?
N6 C41 H41 118.1 . . ?
N6 C41 C42 123.8(7) . . ?
C42 C41 H41 118.1 . . ?
C41 C42 H42 120.8 . . ?
C41 C42 C43 118.5(7) . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C46 120.5(7) . . ?
C44 C43 C42 117.5(6) . . ?
C44 C43 C46 121.9(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
N6 C45 C44 122.4(6) . . ?
N6 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
N7 C46 C43 121.5(8) . . ?
N7 C46 H46 119.3 . . ?
C43 C46 H46 119.3 . . ?
C48 C47 N7 126.5(9) . . ?
C48 C47 C52 117.6(8) . . ?
C52 C47 N7 115.4(9) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.9(10) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.7(11) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 C53 119.1(8) . . ?
C51 C50 C49 118.6(9) . . ?
C51 C50 C53 122.2(9) . . ?
C50 C51 H51 119.0 . . ?
C50 C51 C52 122.0(11) . . ?
C52 C51 H51 119.0 . . ?
C47 C52 C51 118.5(10) . . ?
C47 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C54 C53 C50 124.2(8) . . ?
C58 C53 C50 120.6(8) . . ?
C58 C53 C54 115.0(8) . . ?
C53 C54 H54 118.3 . . ?
C55 C54 C53 123.4(9) . . ?
C55 C54 H54 118.3 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(8) . . ?
C56 C55 H55 119.3 . . ?
N8 C56 C55 117.4(6) . . ?
C57 C56 N8 126.3(7) . . ?
C57 C56 C55 116.3(7) . . ?
C56 C57 H57 118.9 . . ?
C56 C57 C58 122.1(8) . . ?
C58 C57 H57 118.9 . . ?
C53 C58 H58 119.3 . . ?
C57 C58 C53 121.4(8) . . ?
C57 C58 H58 119.3 . . ?
N8 C59 C60 121.3(5) . . ?
C61 C60 C59 125.2(5) . . ?
C64 C60 C59 117.5(5) . . ?
C64 C60 C61 117.3(5) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.4(5) . . ?
C62 C61 H61 120.3 . . ?
N9 C62 C61 123.5(5) . . ?
N9 C62 H62 118.2 . . ?
C61 C62 H62 118.2 . . ?
N9 C63 H63 118.7 . . ?
N9 C63 C64 122.6(5) . . ?
C64 C63 H63 118.7 . . ?
C60 C64 C63 120.3(5) . . ?
C60 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C1 O2 32.6(10) . . . . ?
Cd1 O1 C1 C2 -150.3(5) . . . . ?
Cd1 O4 C8 O3 -4.0(7) 4_566 . . . ?
Cd1 O4 C8 C5 177.7(4) 4_566 . . . ?
Cd1 O5 C9 O6 -5.5(7) . . . . ?
Cd1 O5 C9 C10 176.4(3) . . . . ?
Cd1 N6 C41 C42 -174.2(7) . . . . ?
Cd1 N6 C45 C44 174.3(6) . . . . ?
Cd1 N9 C62 C61 -179.4(4) 1_655 . . . ?
Cd1 N9 C63 C64 -179.3(4) 1_655 . . . ?
Cd2 O2 C1 O1 1.5(8) . . . . ?
Cd2 O2 C1 C2 -175.6(3) . . . . ?
Cd2 O6 C9 O5 -37.2(9) . . . . ?
Cd2 O6 C9 C10 140.9(5) . . . . ?
Cd2 O7 C16 O8 1.4(7) 4 . . . ?
Cd2 O7 C16 C13 -177.2(4) 4 . . . ?
Cd2 N2 C17 C18 -179.2(7) . . . . ?
Cd2 N2 C21 C20 178.7(5) . . . . ?
Cd2 N5 C38 C37 -176.2(5) 1_655 . . . ?
Cd2 N5 C39 C40 176.3(4) 1_655 . . . ?
O1 C1 C2 C3 15.2(8) . . . . ?
O1 C1 C2 C7 -167.9(5) . . . . ?
O2 C1 C2 C3 -167.5(5) . . . . ?
O2 C1 C2 C7 9.5(7) . . . . ?
O5 C9 C10 C11 171.6(5) . . . . ?
O5 C9 C10 C15 -14.2(7) . . . . ?
O6 C9 C10 C11 -6.6(8) . . . . ?
O6 C9 C10 C15 167.7(5) . . . . ?
N1 C3 C4 C5 178.6(6) . . . . ?
N1A C4 C5 C6 -168.6(12) . . . . ?
N1A C4 C5 C8 12.5(14) . . . . ?
N2 C17 C18 C19 2.0(14) . . . . ?
N3 C23 C24 C25 -171.7(14) . . . . ?
N3 C23 C28 C27 177.6(16) . . . . ?
N4 C32 C33 C34 -174.7(11) . . . . ?
N4 C35 C36 C37 -175.2(7) . . . . ?
N4 C35 C36 C40 3.4(11) . . . . ?
N5 C39 C40 C36 1.3(8) . . . . ?
N6 C41 C42 C43 -0.5(13) . . . . ?
N7 C47 C48 C49 -179.0(11) . . . . ?
N7 C47 C52 C51 -177.4(12) . . . . ?
N8 C56 C57 C58 179.6(11) . . . . ?
N8 C59 C60 C61 -1.5(9) . . . . ?
N8 C59 C60 C64 179.3(6) . . . . ?
N9 C63 C64 C60 -1.2(8) . . . . ?
N10 C11 C12 C13 -177.6(6) . . . . ?
N10A C12 C13 C14 170.8(10) . . . . ?
N10A C12 C13 C16 -7.9(12) . . . . ?
C1 C2 C3 N1 -0.9(10) . . . . ?
C1 C2 C3 C4 176.3(5) . . . . ?
C1 C2 C7 C6 -177.6(5) . . . . ?
C2 C3 C4 N1A 169.8(11) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C3 C2 C7 C6 -0.5(8) . . . . ?
C3 C4 C5 C6 -0.4(9) . . . . ?
C3 C4 C5 C8 -179.3(5) . . . . ?
C4 C5 C6 C7 -0.6(9) . . . . ?
C4 C5 C8 Cd1 -176.7(9) . . . 4_566 ?
C4 C5 C8 O3 0.4(9) . . . . ?
C4 C5 C8 O4 178.7(5) . . . . ?
C5 C6 C7 C2 1.0(9) . . . . ?
C6 C5 C8 Cd1 4.4(14) . . . 4_566 ?
C6 C5 C8 O3 -178.5(6) . . . . ?
C6 C5 C8 O4 -0.2(8) . . . . ?
C7 C2 C3 N1 -177.8(7) . . . . ?
C7 C2 C3 C4 -0.6(8) . . . . ?
C8 C5 C6 C7 178.3(5) . . . . ?
C9 C10 C11 N10 -7.2(10) . . . . ?
C9 C10 C11 C12 175.9(5) . . . . ?
C9 C10 C15 C14 -176.3(6) . . . . ?
C10 C11 C12 N10A -172.5(10) . . . . ?
C10 C11 C12 C13 -0.4(8) . . . . ?
C11 C10 C15 C14 -1.9(10) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C11 C12 C13 C16 -179.5(5) . . . . ?
C12 C13 C14 C15 0.7(10) . . . . ?
C12 C13 C16 Cd2 167.7(9) . . . 4 ?
C12 C13 C16 O7 173.7(5) . . . . ?
C12 C13 C16 O8 -4.8(9) . . . . ?
C13 C14 C15 C10 0.6(11) . . . . ?
C14 C13 C16 Cd2 -11.0(15) . . . 4 ?
C14 C13 C16 O7 -4.9(8) . . . . ?
C14 C13 C16 O8 176.5(6) . . . . ?
C15 C10 C11 N10 178.6(7) . . . . ?
C15 C10 C11 C12 1.7(8) . . . . ?
C16 C13 C14 C15 179.4(6) . . . . ?
C17 N2 C21 C20 -0.1(10) . . . . ?
C17 C18 C19 C20 -2.7(13) . . . . ?
C17 C18 C19 C22 -179.8(9) . . . . ?
C18 C19 C20 C21 2.2(13) . . . . ?
C18 C19 C22 N3 -16(2) . . . . ?
C19 C20 C21 N2 -0.8(12) . . . . ?
C20 C19 C22 N3 166.8(13) . . . . ?
C21 N2 C17 C18 -0.5(11) . . . . ?
C22 N3 C23 C24 -169.5(16) . . . . ?
C22 N3 C23 C28 5(3) . . . . ?
C22 C19 C20 C21 179.7(8) . . . . ?
C23 N3 C22 C19 -176.6(12) . . . . ?
C23 C24 C25 C26 -23(3) . . . . ?
C24 C23 C28 C27 -8(3) . . . . ?
C24 C25 C26 C27 24(3) . . . . ?
C24 C25 C26 C29 -168.5(14) . . . . ?
C25 C26 C27 C28 -16(3) . . . . ?
C25 C26 C29 C30 24(2) . . . . ?
C25 C26 C29 C34 -149.2(16) . . . . ?
C26 C27 C28 C23 10(3) . . . . ?
C26 C29 C30 C31 -177.2(14) . . . . ?
C26 C29 C34 C33 -174.1(15) . . . . ?
C27 C26 C29 C30 -170.4(17) . . . . ?
C27 C26 C29 C34 17(3) . . . . ?
C28 C23 C24 C25 14(3) . . . . ?
C29 C26 C27 C28 177.2(16) . . . . ?
C29 C30 C31 C32 -5(2) . . . . ?
C30 C29 C34 C33 13(2) . . . . ?
C30 C31 C32 N4 -177.8(11) . . . . ?
C30 C31 C32 C33 5(2) . . . . ?
C31 C32 C33 C34 2.9(19) . . . . ?
C32 N4 C35 C36 177.0(6) . . . . ?
C32 C33 C34 C29 -12(2) . . . . ?
C34 C29 C30 C31 -4(2) . . . . ?
C35 N4 C32 C31 -5.0(14) . . . . ?
C35 N4 C32 C33 172.4(9) . . . . ?
C35 C36 C37 C38 -179.2(6) . . . . ?
C35 C36 C40 C39 179.5(6) . . . . ?
C36 C37 C38 N5 -1.7(10) . . . . ?
C37 C36 C40 C39 -1.9(8) . . . . ?
C38 N5 C39 C40 -0.8(8) . . . . ?
C39 N5 C38 C37 1.0(9) . . . . ?
C40 C36 C37 C38 2.1(10) . . . . ?
C41 N6 C45 C44 1.6(11) . . . . ?
C41 C42 C43 C44 2.2(12) . . . . ?
C41 C42 C43 C46 178.3(8) . . . . ?
C42 C43 C44 C45 -2.0(12) . . . . ?
C42 C43 C46 N7 -168.4(9) . . . . ?
C43 C44 C45 N6 0.1(12) . . . . ?
C44 C43 C46 N7 7.6(13) . . . . ?
C45 N6 C41 C42 -1.4(11) . . . . ?
C46 N7 C47 C48 -27.7(17) . . . . ?
C46 N7 C47 C52 160.3(11) . . . . ?
C46 C43 C44 C45 -178.1(7) . . . . ?
C47 N7 C46 C43 177.5(8) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C48 C47 C52 C51 10(2) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
C48 C49 C50 C53 -176.9(11) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C49 C50 C53 C54 17.8(17) . . . . ?
C49 C50 C53 C58 -168.3(13) . . . . ?
C50 C51 C52 C47 -7(2) . . . . ?
C50 C53 C54 C55 -177.7(12) . . . . ?
C50 C53 C58 C57 -178.2(12) . . . . ?
C51 C50 C53 C54 -161.6(14) . . . . ?
C51 C50 C53 C58 12.4(18) . . . . ?
C52 C47 C48 C49 -7(2) . . . . ?
C53 C50 C51 C52 179.9(12) . . . . ?
C53 C54 C55 C56 -8(2) . . . . ?
C54 C53 C58 C57 -3.7(19) . . . . ?
C54 C55 C56 N8 -175.6(11) . . . . ?
C54 C55 C56 C57 3.0(18) . . . . ?
C55 C56 C57 C58 1.1(18) . . . . ?
C56 N8 C59 C60 -178.9(6) . . . . ?
C56 C57 C58 C53 -1(2) . . . . ?
C58 C53 C54 C55 8(2) . . . . ?
C59 N8 C56 C55 177.3(8) . . . . ?
C59 N8 C56 C57 -1.1(12) . . . . ?
C59 C60 C61 C62 179.9(5) . . . . ?
C59 C60 C64 C63 -178.7(5) . . . . ?
C60 C61 C62 N9 -1.4(8) . . . . ?
C61 C60 C64 C63 2.0(8) . . . . ?
C62 N9 C63 C64 -0.9(7) . . . . ?
C63 N9 C62 C61 2.2(7) . . . . ?
C64 C60 C61 C62 -0.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
