# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_iMOF-14C
_database_code_depnum_ccdc_archive 'CCDC 2225079'
loop_
_audit_author_name
_audit_author_address
'Subhajit Dutta'
;IISER Pune
India
;
_audit_update_record             
;
2023-07-13 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        iMOF-14C
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C66 H48 N12 Cd), (Cl O4), (C3 H7 N O), [Cl O4, 8(C3 H7 N O)'
_chemical_formula_sum            'C93 H111 Cd Cl2 N21 O17'
_chemical_formula_weight         1978.32

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.435(4)
_cell_length_b                   12.788(5)
_cell_length_c                   14.237(5)
_cell_angle_alpha                88.880(9)
_cell_angle_beta                 89.395(9)
_cell_angle_gamma                81.789(9)
_cell_volume                     2240.3(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8826
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      22.6

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            coourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1034
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.386
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54719
_diffrn_reflns_av_unetI/netI     0.1994
_diffrn_reflns_av_R_equivalents  0.1613
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             15797
_reflns_number_gt                8663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.968
_reflns_Friedel_fraction_max     0.945
_reflns_Friedel_fraction_full    0.959

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
# SQUEEZE RESULTS (Version = 230917)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.045 0.093 -0.163 911 365 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;                         
 The one counter ion (ClO4-) and one molecule of DMF (C3H7NO) could be located in the lattice through difference Fourier map. However, large number of disordered components of solvent molecules and missing counter ion could be seen in the difference map after including and refining the located counter ion and DMF. These molecules could not be modelled. Hence, it was decided to squeeze (PLATON) the data to remove the contribution of unlocated solvent molecules from the intensity data. The squeeze results show the removal of the contribution of 365 electrons equivalent of scattering material (from the intensity data). The removed electrons nearly represent 8 molecules of DMF and a ClO4- ion. The squeeze-removed solvent molecules are included in the formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1388P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15797
_refine_ls_number_parameters     959
_refine_ls_number_restraints     4206
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.0835
_refine_ls_wR_factor_ref         0.2443
_refine_ls_wR_factor_gt          0.2012
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.899
_refine_ls_shift/su_max          0.005
_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
C1 C 0.5582(16) 0.9221(16) 0.4085(13) 0.047(4) Uani 1 1 d D U . . .
H1 H 0.551417 0.984695 0.373379 0.057 Uiso 1 1 calc R U . . .
C2 C 0.6117(17) 0.9046(15) 0.4971(13) 0.048(4) Uani 1 1 d D U . . .
H2 H 0.653428 0.948884 0.526696 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5406(14) 0.7653(14) 0.4543(11) 0.030(3) Uani 1 1 d D U . . .
H3 H 0.525670 0.696148 0.454152 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6161(17) 0.7609(16) 0.6188(13) 0.039(4) Uani 1 1 d D U . . .
C5 C 0.6230(18) 0.6522(16) 0.6201(14) 0.054(4) Uani 1 1 d D U . . .
H5 H 0.613948 0.614808 0.565998 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6447(16) 0.6003(17) 0.7089(12) 0.052(4) Uani 1 1 d D U . . .
H6 H 0.641593 0.528334 0.715515 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6704(18) 0.6570(16) 0.7853(14) 0.047(4) Uani 1 1 d D U . . .
C8 C 0.6495(18) 0.7662(16) 0.7779(15) 0.045(4) Uani 1 1 d D U . . .
H8 H 0.658076 0.804838 0.831340 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6167(17) 0.8213(18) 0.6966(13) 0.047(4) Uani 1 1 d D U . . .
H9 H 0.596617 0.894159 0.694943 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6969(16) 0.6018(16) 0.8773(14) 0.051(4) Uani 1 1 d D U . . .
C11 C 0.6495(15) 0.5132(15) 0.9023(13) 0.050(4) Uani 1 1 d D U . . .
H11 H 0.593807 0.492935 0.866806 0.060 Uiso 1 1 calc R U . . .
C12 C 0.6882(16) 0.4552(16) 0.9824(14) 0.060(5) Uani 1 1 d D U . . .
C13 C 0.7745(15) 0.4878(15) 1.0344(14) 0.053(5) Uani 1 1 d D U . . .
H13 H 0.798299 0.449213 1.088184 0.064 Uiso 1 1 calc R U . . .
C14 C 0.8243(14) 0.5737(15) 1.0089(13) 0.047(4) Uani 1 1 d D U . . .
C15 C 0.7806(15) 0.6291(16) 0.9281(13) 0.047(4) Uani 1 1 d D U . . .
H15 H 0.811010 0.688142 0.908178 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7259(15) 0.8290(15) 0.1090(13) 0.035(4) Uani 1 1 d . U . . .
H16 H 0.698585 0.822740 0.049146 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8173(17) 0.8728(18) 0.1298(14) 0.041(4) Uani 1 1 d . U . . .
H17 H 0.860326 0.905438 0.087930 0.049 Uiso 1 1 calc R U . . .
C18 C 0.7485(15) 0.8187(15) 0.2606(14) 0.035(3) Uani 1 1 d . U . . .
H18 H 0.736176 0.807444 0.324292 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9108(13) 0.8973(12) 0.2811(12) 0.035(4) Uani 1 1 d D U . . .
C20 C 0.9065(14) 0.8882(13) 0.3771(12) 0.042(4) Uani 1 1 d D U . . .
H20 H 0.848734 0.863460 0.408203 0.050 Uiso 1 1 calc R U . . .
C21 C 0.9944(14) 0.9184(13) 0.4256(14) 0.048(4) Uani 1 1 d D U . . .
H21 H 0.991548 0.910491 0.490623 0.057 Uiso 1 1 calc R U . . .
C22 C 1.0835(14) 0.9577(13) 0.3910(11) 0.035(4) Uani 1 1 d D U . . .
C23 C 1.0828(15) 0.9632(14) 0.2925(11) 0.041(4) Uani 1 1 d D U . . .
H23 H 1.141312 0.987237 0.262033 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0004(13) 0.9350(13) 0.2377(13) 0.041(4) Uani 1 1 d D U . . .
H24 H 1.004297 0.940891 0.172616 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4175(14) 0.6420(14) 0.0489(12) 0.032(3) Uani 1 1 d D U . . .
H25 H 0.402877 0.588489 0.090250 0.038 Uiso 1 1 calc R U . . .
C26 C 0.3905(17) 0.6500(15) -0.0416(13) 0.045(4) Uani 1 1 d D U . . .
H26 H 0.361591 0.600050 -0.076486 0.054 Uiso 1 1 calc R U . . .
C27 C 0.4674(14) 0.7860(15) -0.0062(11) 0.035(3) Uani 1 1 d D U . . .
H27 H 0.498987 0.847534 -0.011830 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3847(16) 0.8024(14) -0.1598(12) 0.033(4) Uani 1 1 d D U . . .
C29 C 0.3619(15) 0.7455(15) -0.2397(11) 0.034(4) Uani 1 1 d D U . . .
H29 H 0.363643 0.672680 -0.234045 0.040 Uiso 1 1 calc R U . . .
C30 C 0.3368(16) 0.7948(14) -0.3268(13) 0.034(4) Uani 1 1 d D U . . .
H30 H 0.327640 0.755080 -0.379352 0.041 Uiso 1 1 calc R U . . .
C31 C 0.3257(17) 0.9049(15) -0.3333(12) 0.036(4) Uani 1 1 d D U . . .
C32 C 0.3249(14) 0.9630(15) -0.2470(11) 0.037(4) Uani 1 1 d D U . . .
H32 H 0.304167 1.035840 -0.247454 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3547(16) 0.9104(15) -0.1649(13) 0.047(4) Uani 1 1 d D U . . .
H33 H 0.354672 0.948981 -0.110239 0.056 Uiso 1 1 calc R U . . .
C34 C 0.2764(15) 0.7208(15) 0.3381(13) 0.032(3) Uani 1 1 d . U . . .
H34 H 0.312788 0.715474 0.395140 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1804(16) 0.6881(17) 0.3225(14) 0.037(4) Uani 1 1 d . U . . .
H35 H 0.135546 0.662425 0.367435 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2446(16) 0.7555(16) 0.1905(14) 0.039(3) Uani 1 1 d . U . . .
H36 H 0.248732 0.781104 0.129230 0.046 Uiso 1 1 calc R U . . .
C37 C 0.0664(14) 0.6765(15) 0.1746(12) 0.037(4) Uani 1 1 d D U . . .
C38 C -0.0111(14) 0.6345(15) 0.2253(13) 0.043(4) Uani 1 1 d D U . . .
H38 H -0.009981 0.629337 0.290563 0.051 Uiso 1 1 calc R U . . .
C39 C -0.0916(17) 0.6001(17) 0.1728(12) 0.049(4) Uani 1 1 d D U . . .
H39 H -0.146333 0.569848 0.203341 0.059 Uiso 1 1 calc R U . . .
C40 C -0.0929(14) 0.6096(16) 0.0756(11) 0.040(4) Uani 1 1 d D U . . .
C41 C -0.0084(15) 0.6433(16) 0.0232(15) 0.054(5) Uani 1 1 d D U . . .
H41 H -0.003776 0.639658 -0.041953 0.065 Uiso 1 1 calc R U . . .
C42 C 0.0675(16) 0.6827(16) 0.0773(13) 0.051(4) Uani 1 1 d D U . . .
H42 H 0.121553 0.714597 0.047313 0.061 Uiso 1 1 calc R U . . .
C58 C 0.5173(16) 1.0244(15) 0.1570(14) 0.052(4) Uani 1 1 d D U . . .
H58 H 0.589100 1.015716 0.176861 0.062 Uiso 1 1 calc R U . . .
C59 C 0.3640(16) 0.9912(16) 0.1227(14) 0.057(4) Uani 1 1 d D U . . .
H59 H 0.302377 0.958079 0.118572 0.068 Uiso 1 1 calc R U . . .
C60 C 0.3744(18) 1.0874(18) 0.0793(17) 0.074(5) Uani 1 1 d D U . . .
H60 H 0.326789 1.126877 0.037792 0.089 Uiso 1 1 calc R U . . .
C61 C 0.5324(16) 1.1928(16) 0.0717(12) 0.066(4) Uani 1 1 d D U . . .
C62 C 0.4760(18) 1.2762(15) 0.0268(12) 0.072(4) Uani 1 1 d D U . . .
H62 H 0.401825 1.277956 0.017312 0.086 Uiso 1 1 calc R U . . .
C63 C 0.5277(17) 1.3607(17) -0.0060(13) 0.076(5) Uani 1 1 d D U . . .
H63 H 0.488651 1.417598 -0.038042 0.091 Uiso 1 1 calc R U . . .
C64 C 0.6348(18) 1.3581(19) 0.0097(15) 0.076(5) Uani 1 1 d D U . . .
C65 C 0.694(2) 1.2700(17) 0.0542(14) 0.090(5) Uani 1 1 d D U . . .
H65 H 0.768421 1.267508 0.062849 0.108 Uiso 1 1 calc R U . . .
C66 C 0.6423(17) 1.1863(18) 0.0856(14) 0.089(5) Uani 1 1 d D U . . .
H66 H 0.681017 1.127431 0.115150 0.107 Uiso 1 1 calc R U . . .
N12 N 0.4720(13) 1.1107(13) 0.1125(12) 0.057(4) Uani 1 1 d D U . . .
N1 N 0.5191(13) 0.8330(13) 0.3838(11) 0.038(3) Uani 1 1 d D U . . .
N2 N 0.5882(14) 0.8094(14) 0.5286(12) 0.044(4) Uani 1 1 d D U . . .
N3 N 0.6809(13) 0.7957(14) 0.1923(11) 0.035(3) Uani 1 1 d . U . . .
N4 N 0.8328(13) 0.8582(14) 0.2277(11) 0.034(3) Uani 1 1 d . U . . .
N5 N 0.4704(13) 0.7250(12) 0.0713(11) 0.035(3) Uani 1 1 d D U . . .
N6 N 0.4138(13) 0.7474(12) -0.0733(10) 0.035(3) Uani 1 1 d D U . . .
N7 N 0.3122(13) 0.7636(13) 0.2561(11) 0.034(3) Uani 1 1 d . U . . .
N8 N 0.1609(13) 0.6995(14) 0.2285(11) 0.036(3) Uani 1 1 d . U . . .
N11 N 0.4536(12) 0.9508(13) 0.1716(11) 0.037(3) Uani 1 1 d D U . . .
O1 O 0.8729(13) 0.4993(14) 0.5536(12) 0.118(6) Uani 1 1 d . U . . .
O2 O 0.8364(12) 0.6476(12) 0.4489(9) 0.085(4) Uani 1 1 d . U . . .
O3 O 0.8751(16) 0.4694(16) 0.4119(17) 0.151(8) Uani 1 1 d . U . . .
O4 O 1.0182(16) 0.5371(17) 0.4651(12) 0.126(6) Uani 1 1 d . U . . .
Cl1 Cl 0.9106(7) 0.5367(6) 0.4691(4) 0.106(3) Uani 1 1 d . . . . .
Cd1 Cd 0.49593(17) 0.78068(17) 0.22582(14) 0.0359(3) Uani 1 1 d D . . . .
C43 C 0.640(4) 0.560(3) 0.321(3) 0.027(4) Uani 0.348(8) 1 d . U P A 1
H43 H 0.708605 0.581620 0.316667 0.033 Uiso 0.348(8) 1 calc R U P A 1
C44 C 0.605(3) 0.485(3) 0.381(3) 0.019(4) Uani 0.348(8) 1 d . U P A 1
H44 H 0.648031 0.446370 0.426114 0.023 Uiso 0.348(8) 1 calc R U P A 1
C45 C 0.460(4) 0.545(3) 0.295(3) 0.027(4) Uani 0.348(8) 1 d D U P A 1
H45 H 0.390157 0.553764 0.270978 0.032 Uiso 0.348(8) 1 calc R U P A 1
C46 C 0.442(3) 0.384(3) 0.402(2) 0.022(4) Uani 0.348(8) 1 d D U P A 1
C47 C 0.508(3) 0.294(3) 0.435(2) 0.020(4) Uani 0.348(8) 1 d D U P A 1
H47 H 0.583261 0.288942 0.438914 0.024 Uiso 0.348(8) 1 calc R U P A 1
C48 C 0.449(3) 0.214(3) 0.461(2) 0.018(4) Uani 0.348(8) 1 d D U P A 1
H48 H 0.489566 0.152411 0.483984 0.021 Uiso 0.348(8) 1 calc R U P A 1
C49 C 0.337(3) 0.215(3) 0.457(2) 0.019(4) Uani 0.348(8) 1 d D U P A 1
C50 C 0.280(3) 0.309(2) 0.4228(19) 0.016(4) Uani 0.348(8) 1 d D U P A 1
H50 H 0.205079 0.315098 0.418635 0.019 Uiso 0.348(8) 1 calc R U P A 1
C51 C 0.329(2) 0.393(3) 0.3957(19) 0.019(4) Uani 0.348(8) 1 d D U P A 1
H51 H 0.288141 0.455012 0.373586 0.022 Uiso 0.348(8) 1 calc R U P A 1
C52 C 0.287(2) 0.124(2) 0.486(2) 0.020(4) Uani 0.348(8) 1 d D U P A 1
C53 C 0.316(2) 0.064(3) 0.566(2) 0.019(4) Uani 0.348(8) 1 d D U P A 1
H53 H 0.368431 0.083098 0.606140 0.023 Uiso 0.348(8) 1 calc R U P A 1
C54 C 0.268(3) -0.025(3) 0.587(2) 0.020(5) Uani 0.348(8) 1 d D U P A 1
C55 C 0.189(3) -0.053(3) 0.527(3) 0.026(5) Uani 0.348(8) 1 d D U P A 1
H55 H 0.155764 -0.112334 0.541056 0.031 Uiso 0.348(8) 1 calc R U P A 1
C56 C 0.161(3) 0.006(3) 0.448(2) 0.019(5) Uani 0.348(8) 1 d D U P A 1
C57 C 0.209(3) 0.095(3) 0.428(2) 0.020(4) Uani 0.348(8) 1 d D U P A 1
H57 H 0.188991 0.135324 0.373787 0.024 Uiso 0.348(8) 1 calc R U P A 1
N9 N 0.540(5) 0.599(2) 0.264(4) 0.026(4) Uani 0.348(8) 1 d D U P A 1
N10 N 0.496(3) 0.474(3) 0.366(2) 0.018(4) Uani 0.348(8) 1 d D U P A 1
C43' C 0.6055(15) 0.5334(15) 0.2101(13) 0.023(3) Uani 0.652(8) 1 d . U P A 2
H43' H 0.650480 0.556121 0.163633 0.028 Uiso 0.652(8) 1 calc R U P A 2
C44' C 0.5934(15) 0.4282(17) 0.2264(13) 0.028(3) Uani 0.652(8) 1 d . U P A 2
H44' H 0.627541 0.369701 0.194509 0.033 Uiso 0.652(8) 1 calc R U P A 2
C45' C 0.488(2) 0.536(2) 0.3237(17) 0.029(4) Uani 0.652(8) 1 d . U P A 2
H45' H 0.436350 0.557718 0.369667 0.035 Uiso 0.652(8) 1 calc R U P A 2
C46' C 0.4782(13) 0.3449(13) 0.3399(11) 0.020(3) Uani 0.652(8) 1 d D U P A 2
C47' C 0.4577(12) 0.3357(15) 0.4378(12) 0.023(3) Uani 0.652(8) 1 d D U P A 2
H47' H 0.478087 0.385809 0.477969 0.028 Uiso 0.652(8) 1 calc R U P A 2
C48' C 0.4078(13) 0.2531(14) 0.4747(14) 0.025(3) Uani 0.652(8) 1 d D U P A 2
H48' H 0.394230 0.248129 0.538921 0.030 Uiso 0.652(8) 1 calc R U P A 2
C49' C 0.3783(14) 0.1778(15) 0.4138(12) 0.019(3) Uani 0.652(8) 1 d D U P A 2
C50' C 0.3971(12) 0.1878(13) 0.3177(11) 0.018(3) Uani 0.652(8) 1 d D U P A 2
H50' H 0.376206 0.139309 0.276169 0.021 Uiso 0.652(8) 1 calc R U P A 2
C51' C 0.4476(12) 0.2715(13) 0.2850(12) 0.024(3) Uani 0.652(8) 1 d D U P A 2
H51' H 0.460864 0.276778 0.220809 0.028 Uiso 0.652(8) 1 calc R U P A 2
C52' C 0.3228(14) 0.0893(14) 0.4522(13) 0.021(3) Uani 0.652(8) 1 d D U P A 2
C53' C 0.3471(15) 0.0408(15) 0.5391(13) 0.023(4) Uani 0.652(8) 1 d D U P A 2
H53' H 0.401024 0.063239 0.575255 0.027 Uiso 0.652(8) 1 calc R U P A 2
C54' C 0.2931(17) -0.0403(16) 0.5737(14) 0.020(4) Uani 0.652(8) 1 d D U P A 2
C55' C 0.2127(17) -0.0741(16) 0.5183(15) 0.024(4) Uani 0.652(8) 1 d D U P A 2
H55' H 0.176960 -0.129488 0.539073 0.029 Uiso 0.652(8) 1 calc R U P A 2
C56' C 0.1867(16) -0.0250(16) 0.4328(14) 0.021(4) Uani 0.652(8) 1 d D U P A 2
C57' C 0.2424(15) 0.0550(15) 0.3982(12) 0.021(4) Uani 0.652(8) 1 d D U P A 2
H57' H 0.225944 0.085328 0.339283 0.025 Uiso 0.652(8) 1 calc R U P A 2
N9' N 0.542(3) 0.6017(15) 0.272(3) 0.024(4) Uani 0.652(8) 1 d D U P A 2
N10' N 0.5224(15) 0.4287(14) 0.2973(12) 0.026(3) Uani 0.652(8) 1 d . U P A 2
N13 N 0.1783(14) 0.3946(14) 0.2064(12) 0.085(5) Uani 1 1 d D U . . .
O7 O 0.2909(9) 0.4458(12) 0.1080(12) 0.087(4) Uani 1 1 d D U . . .
C67 C 0.1346(19) 0.3239(19) 0.1452(17) 0.102(7) Uani 1 1 d D U . . .
H67A H 0.189690 0.294972 0.101475 0.153 Uiso 1 1 calc R U . . .
H67B H 0.074349 0.361797 0.111362 0.153 Uiso 1 1 calc R U . . .
H67C H 0.110312 0.267715 0.181649 0.153 Uiso 1 1 calc R U . . .
C68 C 0.148(3) 0.396(3) 0.314(2) 0.155(10) Uani 1 1 d D U . . .
H68A H 0.172868 0.328618 0.341937 0.232 Uiso 1 1 calc R U . . .
H68B H 0.070282 0.411803 0.320793 0.232 Uiso 1 1 calc R U . . .
H68C H 0.181368 0.449689 0.343845 0.232 Uiso 1 1 calc R U . . .
C69 C 0.2646(14) 0.4607(14) 0.1827(12) 0.054(4) Uani 1 1 d D U . . .
H69 H 0.292032 0.506518 0.223055 0.065 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
C1 N1 1.355(18) . ?
C1 C2 1.430(19) . ?
C1 H1 0.9300 . ?
C2 N2 1.359(16) . ?
C2 H2 0.9300 . ?
C3 N1 1.316(17) . ?
C3 N2 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C9 1.364(19) . ?
C4 C5 1.38(2) . ?
C4 N2 1.44(2) . ?
C5 C6 1.43(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.38(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.39(2) . ?
C7 C10 1.49(3) . ?
C8 C9 1.377(19) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.363(19) . ?
C10 C11 1.389(19) . ?
C11 C12 1.399(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(19) . ?
C12 C64 1.53(3) 1_546 ?
C13 C14 1.376(19) . ?
C13 H13 0.9300 . ?
C14 C15 1.412(18) . ?
C14 C40 1.532(17) 1_656 ?
C15 H15 0.9300 . ?
C16 C17 1.37(3) . ?
C16 N3 1.39(2) . ?
C16 H16 0.9300 . ?
C17 N4 1.41(2) . ?
C17 H17 0.9300 . ?
C18 N4 1.31(2) . ?
C18 N3 1.36(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(18) . ?
C19 N4 1.39(2) . ?
C19 C24 1.407(19) . ?
C20 C21 1.403(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(19) . ?
C22 C56' 1.47(2) 1_665 ?
C22 C56 1.48(3) 1_665 ?
C23 C24 1.387(18) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.333(19) . ?
C25 N5 1.371(16) . ?
C25 H25 0.9300 . ?
C26 N6 1.385(17) . ?
C26 H26 0.9300 . ?
C27 N6 1.315(16) . ?
C27 N5 1.337(16) . ?
C27 H27 0.9300 . ?
C28 C33 1.379(19) . ?
C28 C29 1.416(18) . ?
C28 N6 1.43(2) . ?
C29 C30 1.398(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(19) . ?
C30 H30 0.9300 . ?
C31 C32 1.447(18) . ?
C31 C54' 1.52(3) 1_564 ?
C31 C54 1.55(3) 1_564 ?
C32 C33 1.364(18) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.34(3) . ?
C34 N7 1.38(2) . ?
C34 H34 0.9300 . ?
C35 N8 1.36(2) . ?
C35 H35 0.9300 . ?
C36 N7 1.28(2) . ?
C36 N8 1.44(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.362(19) . ?
C37 C42 1.387(19) . ?
C37 N8 1.48(2) . ?
C38 C39 1.382(19) . ?
C38 H38 0.9300 . ?
C39 C40 1.387(19) . ?
C39 H39 0.9300 . ?
C40 C41 1.395(19) . ?
C41 C42 1.381(19) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C58 N12 1.319(18) . ?
C58 N11 1.326(19) . ?
C58 H58 0.9300 . ?
C59 N11 1.35(2) . ?
C59 C60 1.39(2) . ?
C59 H59 0.9300 . ?
C60 N12 1.38(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.34(2) . ?
C61 C66 1.37(2) . ?
C61 N12 1.48(3) . ?
C62 C63 1.40(2) . ?
C62 H62 0.9300 . ?
C63 C64 1.35(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.40(2) . ?
C65 C66 1.39(2) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
N1 Cd1 2.391(15) . ?
N3 Cd1 2.379(16) . ?
N5 Cd1 2.363(15) . ?
N7 Cd1 2.360(16) . ?
N11 Cd1 2.285(17) . ?
O1 Cl1 1.388(15) . ?
O2 Cl1 1.600(16) . ?
O3 Cl1 1.321(18) . ?
O4 Cl1 1.339(18) . ?
Cd1 N9' 2.361(18) . ?
Cd1 N9 2.37(2) . ?
C43 C44 1.40(6) . ?
C43 N9 1.51(8) . ?
C43 H43 0.9300 . ?
C44 N10 1.40(5) . ?
C44 H44 0.9300 . ?
C45 N9 1.35(3) . ?
C45 N10 1.38(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.39(3) . ?
C46 C51 1.40(3) . ?
C46 N10 1.49(5) . ?
C47 C48 1.38(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.39(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.39(3) . ?
C49 C52 1.45(5) . ?
C50 C51 1.35(3) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.38(2) . ?
C52 C53 1.39(2) . ?
C53 C54 1.39(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.39(2) . ?
C55 C56 1.37(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.38(2) . ?
C57 H57 0.9300 . ?
C43' C44' 1.39(3) . ?
C43' N9' 1.41(4) . ?
C43' H43' 0.9300 . ?
C44' N10' 1.33(3) . ?
C44' H44' 0.9300 . ?
C45' N9' 1.35(3) . ?
C45' N10' 1.44(3) . ?
C45' H45' 0.9300 . ?
C46' C51' 1.33(2) . ?
C46' N10' 1.40(2) . ?
C46' C47' 1.42(2) . ?
C47' C48' 1.39(2) . ?
C47' H47' 0.9300 . ?
C48' C49' 1.40(2) . ?
C48' H48' 0.9300 . ?
C49' C50' 1.39(2) . ?
C49' C52' 1.50(3) . ?
C50' C51' 1.387(19) . ?
C50' H50' 0.9300 . ?
C51' H51' 0.9300 . ?
C52' C53' 1.389(19) . ?
C52' C57' 1.391(19) . ?
C53' C54' 1.39(2) . ?
C53' H53' 0.9300 . ?
C54' C55' 1.40(2) . ?
C55' C56' 1.38(2) . ?
C55' H55' 0.9300 . ?
C56' C57' 1.39(2) . ?
C57' H57' 0.9300 . ?
N13 C67 1.43(2) . ?
N13 C69 1.49(2) . ?
N13 C68 1.57(3) . ?
O7 C69 1.121(17) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.3(17) . . ?
N1 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
N2 C2 C1 105.0(17) . . ?
N2 C2 H2 127.5 . . ?
C1 C2 H2 127.5 . . ?
N1 C3 N2 112.0(17) . . ?
N1 C3 H3 124.0 . . ?
N2 C3 H3 124.0 . . ?
C9 C4 C5 125(2) . . ?
C9 C4 N2 120.4(18) . . ?
C5 C4 N2 113.9(16) . . ?
C4 C5 C6 116(2) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
C7 C6 C5 120(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 117(2) . . ?
C6 C7 C10 119.9(19) . . ?
C8 C7 C10 121.6(18) . . ?
C9 C8 C7 124(2) . . ?
C9 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C4 C9 C8 115(2) . . ?
C4 C9 H9 122.5 . . ?
C8 C9 H9 122.5 . . ?
C15 C10 C11 120.6(17) . . ?
C15 C10 C7 118.5(18) . . ?
C11 C10 C7 120.0(17) . . ?
C10 C11 C12 118.0(16) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C11 C12 C13 119.5(17) . . ?
C11 C12 C64 117.6(17) . 1_546 ?
C13 C12 C64 122.9(17) . 1_546 ?
C14 C13 C12 123.1(17) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C13 C14 C15 114.4(15) . . ?
C13 C14 C40 118.9(16) . 1_656 ?
C15 C14 C40 126.0(16) . 1_656 ?
C10 C15 C14 124.4(17) . . ?
C10 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C17 C16 N3 108.7(17) . . ?
C17 C16 H16 125.6 . . ?
N3 C16 H16 125.6 . . ?
C16 C17 N4 106.3(19) . . ?
C16 C17 H17 126.9 . . ?
N4 C17 H17 126.9 . . ?
N4 C18 N3 113.0(17) . . ?
N4 C18 H18 123.5 . . ?
N3 C18 H18 123.5 . . ?
C20 C19 N4 119.3(16) . . ?
C20 C19 C24 119.5(17) . . ?
N4 C19 C24 120.8(15) . . ?
C19 C20 C21 116.0(18) . . ?
C19 C20 H20 122.0 . . ?
C21 C20 H20 122.0 . . ?
C22 C21 C20 129.2(19) . . ?
C22 C21 H21 115.4 . . ?
C20 C21 H21 115.4 . . ?
C21 C22 C23 111.3(18) . . ?
C21 C22 C56' 133.3(17) . 1_665 ?
C23 C22 C56' 114.2(17) . 1_665 ?
C21 C22 C56 125(2) . 1_665 ?
C23 C22 C56 123(2) . 1_665 ?
C24 C23 C22 124.2(18) . . ?
C24 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
C23 C24 C19 119.7(18) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 N5 109.2(17) . . ?
C26 C25 H25 125.4 . . ?
N5 C25 H25 125.4 . . ?
C25 C26 N6 106.4(17) . . ?
C25 C26 H26 126.8 . . ?
N6 C26 H26 126.8 . . ?
N6 C27 N5 110.9(17) . . ?
N6 C27 H27 124.5 . . ?
N5 C27 H27 124.5 . . ?
C33 C28 C29 116.1(17) . . ?
C33 C28 N6 122.5(15) . . ?
C29 C28 N6 119.9(16) . . ?
C30 C29 C28 122.3(18) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 C29 118.7(17) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 118.0(18) . . ?
C30 C31 C54' 119.2(16) . 1_564 ?
C32 C31 C54' 121.7(17) . 1_564 ?
C30 C31 C54 126.0(19) . 1_564 ?
C32 C31 C54 111.0(19) . 1_564 ?
C33 C32 C31 119.6(18) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C28 122.7(18) . . ?
C32 C33 H33 118.6 . . ?
C28 C33 H33 118.6 . . ?
C35 C34 N7 108.9(17) . . ?
C35 C34 H34 125.5 . . ?
N7 C34 H34 125.5 . . ?
C34 C35 N8 107.3(19) . . ?
C34 C35 H35 126.4 . . ?
N8 C35 H35 126.4 . . ?
N7 C36 N8 107.8(17) . . ?
N7 C36 H36 126.1 . . ?
N8 C36 H36 126.1 . . ?
C38 C37 C42 123.4(18) . . ?
C38 C37 N8 115.6(16) . . ?
C42 C37 N8 120.3(16) . . ?
C37 C38 C39 115.1(19) . . ?
C37 C38 H38 122.4 . . ?
C39 C38 H38 122.4 . . ?
C38 C39 C40 121.7(19) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 123.1(17) . . ?
C39 C40 C14 127.1(17) . 1_454 ?
C41 C40 C14 109.4(15) . 1_454 ?
C42 C41 C40 113.5(19) . . ?
C42 C41 H41 123.2 . . ?
C40 C41 H41 123.2 . . ?
C41 C42 C37 122(2) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?
N12 C58 N11 115.5(17) . . ?
N12 C58 H58 122.2 . . ?
N11 C58 H58 122.2 . . ?
N11 C59 C60 112.5(18) . . ?
N11 C59 H59 123.7 . . ?
C60 C59 H59 123.7 . . ?
N12 C60 C59 103.6(19) . . ?
N12 C60 H60 128.2 . . ?
C59 C60 H60 128.2 . . ?
C62 C61 C66 121(2) . . ?
C62 C61 N12 118.4(18) . . ?
C66 C61 N12 120.0(19) . . ?
C61 C62 C63 121(2) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C64 C63 C62 119(2) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C63 C64 C65 120(2) . . ?
C63 C64 C12 119(2) . 1_564 ?
C65 C64 C12 121(2) . 1_564 ?
C66 C65 C64 120(2) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C61 C66 C65 118(2) . . ?
C61 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C58 N12 C60 105.6(17) . . ?
C58 N12 C61 124.7(16) . . ?
C60 N12 C61 124.8(17) . . ?
C3 N1 C1 106.2(16) . . ?
C3 N1 Cd1 123.3(12) . . ?
C1 N1 Cd1 124.9(13) . . ?
C2 N2 C3 106.4(17) . . ?
C2 N2 C4 126.3(17) . . ?
C3 N2 C4 127.1(17) . . ?
C18 N3 C16 105.0(17) . . ?
C18 N3 Cd1 121.1(13) . . ?
C16 N3 Cd1 128.3(12) . . ?
C18 N4 C19 125.8(16) . . ?
C18 N4 C17 106.7(17) . . ?
C19 N4 C17 126.4(17) . . ?
C27 N5 C25 105.6(15) . . ?
C27 N5 Cd1 125.6(11) . . ?
C25 N5 Cd1 124.8(11) . . ?
C27 N6 C26 107.1(16) . . ?
C27 N6 C28 123.6(16) . . ?
C26 N6 C28 129.3(15) . . ?
C36 N7 C34 109.4(17) . . ?
C36 N7 Cd1 122.6(14) . . ?
C34 N7 Cd1 123.5(12) . . ?
C35 N8 C36 105.9(17) . . ?
C35 N8 C37 129.4(17) . . ?
C36 N8 C37 124.1(16) . . ?
C58 N11 C59 101.6(16) . . ?
C58 N11 Cd1 129.8(13) . . ?
C59 N11 Cd1 126.5(13) . . ?
O3 Cl1 O4 114.1(14) . . ?
O3 Cl1 O1 99.0(14) . . ?
O4 Cl1 O1 114.6(12) . . ?
O3 Cl1 O2 105.4(12) . . ?
O4 Cl1 O2 116.2(10) . . ?
O1 Cl1 O2 105.7(10) . . ?
N11 Cd1 N7 92.8(6) . . ?
N11 Cd1 N9' 176.4(11) . . ?
N7 Cd1 N9' 88.3(10) . . ?
N11 Cd1 N5 87.8(6) . . ?
N7 Cd1 N5 87.6(5) . . ?
N9' Cd1 N5 88.8(10) . . ?
N11 Cd1 N9 173.4(15) . . ?
N7 Cd1 N9 87.9(16) . . ?
N5 Cd1 N9 85.6(16) . . ?
N11 Cd1 N3 87.5(6) . . ?
N7 Cd1 N3 178.7(7) . . ?
N9' Cd1 N3 91.4(10) . . ?
N5 Cd1 N3 91.1(5) . . ?
N9 Cd1 N3 91.7(16) . . ?
N11 Cd1 N1 93.4(6) . . ?
N7 Cd1 N1 91.2(5) . . ?
N9' Cd1 N1 90.0(10) . . ?
N5 Cd1 N1 178.4(7) . . ?
N9 Cd1 N1 93.2(16) . . ?
N3 Cd1 N1 90.0(5) . . ?
C44 C43 N9 103(4) . . ?
C44 C43 H43 128.7 . . ?
N9 C43 H43 128.7 . . ?
C43 C44 N10 112(4) . . ?
C43 C44 H44 123.9 . . ?
N10 C44 H44 123.9 . . ?
N9 C45 N10 112(4) . . ?
N9 C45 H45 124.1 . . ?
N10 C45 H45 124.1 . . ?
C47 C46 C51 124(4) . . ?
C47 C46 N10 118(3) . . ?
C51 C46 N10 118(3) . . ?
C48 C47 C46 112(4) . . ?
C48 C47 H47 123.9 . . ?
C46 C47 H47 123.9 . . ?
C47 C48 C49 128(4) . . ?
C47 C48 H48 116.1 . . ?
C49 C48 H48 116.1 . . ?
C50 C49 C48 114(4) . . ?
C50 C49 C52 124(3) . . ?
C48 C49 C52 122(3) . . ?
C51 C50 C49 123(3) . . ?
C51 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
C50 C51 C46 118(4) . . ?
C50 C51 H51 120.9 . . ?
C46 C51 H51 120.9 . . ?
C57 C52 C53 119.6(17) . . ?
C57 C52 C49 117(2) . . ?
C53 C52 C49 124(2) . . ?
C54 C53 C52 120.1(16) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 119.8(17) . . ?
C53 C54 C31 113(2) . 1_546 ?
C55 C54 C31 126(2) . 1_546 ?
C56 C55 C54 119.7(17) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 120.6(17) . . ?
C55 C56 C22 111(2) . 1_445 ?
C57 C56 C22 128(2) . 1_445 ?
C52 C57 C56 120.3(17) . . ?
C52 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C45 N9 C43 107(4) . . ?
C45 N9 Cd1 119(3) . . ?
C43 N9 Cd1 120(3) . . ?
C45 N10 C44 106(4) . . ?
C45 N10 C46 127(3) . . ?
C44 N10 C46 125(3) . . ?
C44' C43' N9' 112.2(18) . . ?
C44' C43' H43' 123.9 . . ?
N9' C43' H43' 123.9 . . ?
N10' C44' C43' 105.6(18) . . ?
N10' C44' H44' 127.2 . . ?
C43' C44' H44' 127.2 . . ?
N9' C45' N10' 110(2) . . ?
N9' C45' H45' 125.0 . . ?
N10' C45' H45' 125.0 . . ?
C51' C46' N10' 118.2(15) . . ?
C51' C46' C47' 117.4(17) . . ?
N10' C46' C47' 124.3(16) . . ?
C48' C47' C46' 121.2(17) . . ?
C48' C47' H47' 119.4 . . ?
C46' C47' H47' 119.4 . . ?
C47' C48' C49' 119.0(18) . . ?
C47' C48' H48' 120.5 . . ?
C49' C48' H48' 120.5 . . ?
C50' C49' C48' 119.7(17) . . ?
C50' C49' C52' 120.6(15) . . ?
C48' C49' C52' 119.7(16) . . ?
C51' C50' C49' 118.7(16) . . ?
C51' C50' H50' 120.7 . . ?
C49' C50' H50' 120.7 . . ?
C46' C51' C50' 124.1(16) . . ?
C46' C51' H51' 118.0 . . ?
C50' C51' H51' 118.0 . . ?
C53' C52' C57' 118.7(13) . . ?
C53' C52' C49' 123.2(15) . . ?
C57' C52' C49' 118.1(15) . . ?
C52' C53' C54' 122.0(14) . . ?
C52' C53' H53' 119.0 . . ?
C54' C53' H53' 119.0 . . ?
C53' C54' C55' 118.5(14) . . ?
C56' C55' C54' 119.7(14) . . ?
C56' C55' H55' 120.1 . . ?
C54' C55' H55' 120.1 . . ?
C55' C56' C57' 121.2(14) . . ?
C52' C57' C56' 119.7(13) . . ?
C52' C57' H57' 120.1 . . ?
C56' C57' H57' 120.1 . . ?
C45' N9' C43' 103.6(18) . . ?
C45' N9' Cd1 132(2) . . ?
C43' N9' Cd1 118.2(18) . . ?
C44' N10' C46' 129.8(17) . . ?
C44' N10' C45' 108.5(19) . . ?
C46' N10' C45' 121.6(18) . . ?
C67 N13 C69 126.6(17) . . ?
C67 N13 C68 120(2) . . ?
C69 N13 C68 112.7(18) . . ?
N13 C67 H67A 109.5 . . ?
N13 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N13 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N13 C68 H68A 109.5 . . ?
N13 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N13 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O7 C69 N13 108.5(17) . . ?
O7 C69 H69 125.8 . . ?
N13 C69 H69 125.8 . . ?

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
N1 C1 C2 N2 -9(2) . . . . ?
C9 C4 C5 C6 -7(3) . . . . ?
N2 C4 C5 C6 -176.8(18) . . . . ?
C4 C5 C6 C7 -8(3) . . . . ?
C5 C6 C7 C8 15(3) . . . . ?
C5 C6 C7 C10 -177.9(18) . . . . ?
C6 C7 C8 C9 -8(4) . . . . ?
C10 C7 C8 C9 -174.9(19) . . . . ?
C5 C4 C9 C8 14(3) . . . . ?
N2 C4 C9 C8 -177.2(19) . . . . ?
C7 C8 C9 C4 -6(3) . . . . ?
C6 C7 C10 C15 139(2) . . . . ?
C8 C7 C10 C15 -54(3) . . . . ?
C6 C7 C10 C11 -31(3) . . . . ?
C8 C7 C10 C11 136(2) . . . . ?
C15 C10 C11 C12 2(3) . . . . ?
C7 C10 C11 C12 170.9(19) . . . . ?
C10 C11 C12 C13 -1(3) . . . . ?
C10 C11 C12 C64 179.5(19) . . . 1_546 ?
C11 C12 C13 C14 -1(3) . . . . ?
C64 C12 C13 C14 179(2) 1_546 . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C12 C13 C14 C40 173.1(19) . . . 1_656 ?
C11 C10 C15 C14 -1(3) . . . . ?
C7 C10 C15 C14 -170.5(19) . . . . ?
C13 C14 C15 C10 0(3) . . . . ?
C40 C14 C15 C10 -171(2) 1_656 . . . ?
N3 C16 C17 N4 5(2) . . . . ?
N4 C19 C20 C21 173.0(15) . . . . ?
C24 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C22 1.3(9) . . . . ?
C20 C21 C22 C23 -2.2(15) . . . . ?
C20 C21 C22 C56' -168.2(18) . . . 1_665 ?
C20 C21 C22 C56 167(2) . . . 1_665 ?
C21 C22 C23 C24 1.7(19) . . . . ?
C56' C22 C23 C24 170.5(16) 1_665 . . . ?
C56 C22 C23 C24 -168(2) 1_665 . . . ?
C22 C23 C24 C19 -1(2) . . . . ?
C20 C19 C24 C23 -0.5(15) . . . . ?
N4 C19 C24 C23 -173.2(16) . . . . ?
N5 C25 C26 N6 -8(2) . . . . ?
C33 C28 C29 C30 16(3) . . . . ?
N6 C28 C29 C30 -177.7(17) . . . . ?
C28 C29 C30 C31 -5(3) . . . . ?
C29 C30 C31 C32 -9(3) . . . . ?
C29 C30 C31 C54' -177.0(18) . . . 1_564 ?
C29 C30 C31 C54 -162(2) . . . 1_564 ?
C30 C31 C32 C33 12(3) . . . . ?
C54' C31 C32 C33 179.9(18) 1_564 . . . ?
C54 C31 C32 C33 169(2) 1_564 . . . ?
C31 C32 C33 C28 -1(3) . . . . ?
C29 C28 C33 C32 -13(3) . . . . ?
N6 C28 C33 C32 -178.7(18) . . . . ?
N7 C34 C35 N8 6(2) . . . . ?
C42 C37 C38 C39 -2(3) . . . . ?
N8 C37 C38 C39 -171.7(16) . . . . ?
C37 C38 C39 C40 -1(3) . . . . ?
C38 C39 C40 C41 7(3) . . . . ?
C38 C39 C40 C14 179.1(19) . . . 1_454 ?
C39 C40 C41 C42 -10(3) . . . . ?
C14 C40 C41 C42 176.7(17) 1_454 . . . ?
C40 C41 C42 C37 8(3) . . . . ?
C38 C37 C42 C41 -2(3) . . . . ?
N8 C37 C42 C41 167.5(18) . . . . ?
N11 C59 C60 N12 -6(2) . . . . ?
C66 C61 C62 C63 -1.2(8) . . . . ?
N12 C61 C62 C63 174.4(15) . . . . ?
C61 C62 C63 C64 -1.2(8) . . . . ?
C62 C63 C64 C65 2.9(17) . . . . ?
C62 C63 C64 C12 -174.1(17) . . . 1_564 ?
C63 C64 C65 C66 -2(2) . . . . ?
C12 C64 C65 C66 174.6(18) 1_564 . . . ?
C62 C61 C66 C65 1.8(17) . . . . ?
N12 C61 C66 C65 -173.7(17) . . . . ?
C64 C65 C66 C61 0(2) . . . . ?
N11 C58 N12 C60 -11(3) . . . . ?
N11 C58 N12 C61 -166.8(17) . . . . ?
C59 C60 N12 C58 10(2) . . . . ?
C59 C60 N12 C61 165.6(17) . . . . ?
C62 C61 N12 C58 179.0(16) . . . . ?
C66 C61 N12 C58 -5(3) . . . . ?
C62 C61 N12 C60 28(2) . . . . ?
C66 C61 N12 C60 -156.8(18) . . . . ?
N2 C3 N1 C1 3(2) . . . . ?
N2 C3 N1 Cd1 158.1(11) . . . . ?
C2 C1 N1 C3 3(2) . . . . ?
C2 C1 N1 Cd1 -150.9(14) . . . . ?
C1 C2 N2 C3 10(2) . . . . ?
C1 C2 N2 C4 -174.4(19) . . . . ?
N1 C3 N2 C2 -9(2) . . . . ?
N1 C3 N2 C4 175.7(18) . . . . ?
C9 C4 N2 C2 35(3) . . . . ?
C5 C4 N2 C2 -155(2) . . . . ?
C9 C4 N2 C3 -151.0(19) . . . . ?
C5 C4 N2 C3 19(3) . . . . ?
N4 C18 N3 C16 -3(2) . . . . ?
N4 C18 N3 Cd1 -158.5(13) . . . . ?
C17 C16 N3 C18 -1(2) . . . . ?
C17 C16 N3 Cd1 151.9(14) . . . . ?
N3 C18 N4 C19 174.2(16) . . . . ?
N3 C18 N4 C17 6(2) . . . . ?
C20 C19 N4 C18 5(2) . . . . ?
C24 C19 N4 C18 177.9(17) . . . . ?
C20 C19 N4 C17 171.5(16) . . . . ?
C24 C19 N4 C17 -16(3) . . . . ?
C16 C17 N4 C18 -6(2) . . . . ?
C16 C17 N4 C19 -174.6(17) . . . . ?
N6 C27 N5 C25 2(2) . . . . ?
N6 C27 N5 Cd1 -156.5(12) . . . . ?
C26 C25 N5 C27 4(2) . . . . ?
C26 C25 N5 Cd1 162.5(14) . . . . ?
N5 C27 N6 C26 -7(2) . . . . ?
N5 C27 N6 C28 171.4(17) . . . . ?
C25 C26 N6 C27 9(2) . . . . ?
C25 C26 N6 C28 -168.9(18) . . . . ?
C33 C28 N6 C27 -36(3) . . . . ?
C29 C28 N6 C27 158.3(18) . . . . ?
C33 C28 N6 C26 141(2) . . . . ?
C29 C28 N6 C26 -24(3) . . . . ?
N8 C36 N7 C34 -3(2) . . . . ?
N8 C36 N7 Cd1 153.8(12) . . . . ?
C35 C34 N7 C36 -2(2) . . . . ?
C35 C34 N7 Cd1 -158.6(13) . . . . ?
C34 C35 N8 C36 -8(2) . . . . ?
C34 C35 N8 C37 -179.1(18) . . . . ?
N7 C36 N8 C35 7(2) . . . . ?
N7 C36 N8 C37 178.6(16) . . . . ?
C38 C37 N8 C35 -2(3) . . . . ?
C42 C37 N8 C35 -173(2) . . . . ?
C38 C37 N8 C36 -172.2(18) . . . . ?
C42 C37 N8 C36 17(3) . . . . ?
N12 C58 N11 C59 7(3) . . . . ?
N12 C58 N11 Cd1 170.7(13) . . . . ?
C60 C59 N11 C58 0(2) . . . . ?
C60 C59 N11 Cd1 -164.5(14) . . . . ?
N9 C43 C44 N10 0.2(6) . . . . ?
C51 C46 C47 C48 0.4(8) . . . . ?
N10 C46 C47 C48 -177(2) . . . . ?
C46 C47 C48 C49 0.3(9) . . . . ?
C47 C48 C49 C50 -0.7(17) . . . . ?
C47 C48 C49 C52 180(3) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C52 C49 C50 C51 180(3) . . . . ?
C49 C50 C51 C46 0(2) . . . . ?
C47 C46 C51 C50 -0.7(17) . . . . ?
N10 C46 C51 C50 176(3) . . . . ?
C50 C49 C52 C57 46(3) . . . . ?
C48 C49 C52 C57 -134(2) . . . . ?
C50 C49 C52 C53 -138(2) . . . . ?
C48 C49 C52 C53 42(3) . . . . ?
C57 C52 C53 C54 -0.1(9) . . . . ?
C49 C52 C53 C54 -176(3) . . . . ?
C52 C53 C54 C55 -0.3(9) . . . . ?
C52 C53 C54 C31 169(3) . . . 1_546 ?
C53 C54 C55 C56 0.7(19) . . . . ?
C31 C54 C55 C56 -167(3) 1_546 . . . ?
C54 C55 C56 C57 -1(3) . . . . ?
C54 C55 C56 C22 175(3) . . . 1_445 ?
C53 C52 C57 C56 0.0(19) . . . . ?
C49 C52 C57 C56 177(3) . . . . ?
C55 C56 C57 C52 0(3) . . . . ?
C22 C56 C57 C52 -175(3) 1_445 . . . ?
N10 C45 N9 C43 -0.1(8) . . . . ?
N10 C45 N9 Cd1 -140(4) . . . . ?
C44 C43 N9 C45 -0.1(7) . . . . ?
C44 C43 N9 Cd1 140(3) . . . . ?
N9 C45 N10 C44 0.2(9) . . . . ?
N9 C45 N10 C46 -164(3) . . . . ?
C43 C44 N10 C45 -0.2(7) . . . . ?
C43 C44 N10 C46 164(3) . . . . ?
C47 C46 N10 C45 147(3) . . . . ?
C51 C46 N10 C45 -30(4) . . . . ?
C47 C46 N10 C44 -14(3) . . . . ?
C51 C46 N10 C44 169(2) . . . . ?
N9' C43' C44' N10' 0(3) . . . . ?
C51' C46' C47' C48' 0.1(7) . . . . ?
N10' C46' C47' C48' 176.3(16) . . . . ?
C46' C47' C48' C49' 0.5(7) . . . . ?
C47' C48' C49' C50' -1.4(15) . . . . ?
C47' C48' C49' C52' -179.0(15) . . . . ?
C48' C49' C50' C51' 1.6(19) . . . . ?
C52' C49' C50' C51' 179.3(15) . . . . ?
N10' C46' C51' C50' -176.2(16) . . . . ?
C47' C46' C51' C50' 0.2(16) . . . . ?
C49' C50' C51' C46' -1(2) . . . . ?
C50' C49' C52' C53' 146.3(13) . . . . ?
C48' C49' C52' C53' -36(2) . . . . ?
C50' C49' C52' C57' -34(2) . . . . ?
C48' C49' C52' C57' 143.4(14) . . . . ?
C57' C52' C53' C54' -0.4(8) . . . . ?
C49' C52' C53' C54' 179.0(18) . . . . ?
C52' C53' C54' C55' 0.6(8) . . . . ?
C52' C53' C54' C31 176.9(18) . . . 1_546 ?
C53' C54' C55' C56' -1.8(17) . . . . ?
C31 C54' C55' C56' -178.2(19) 1_546 . . . ?
C54' C55' C56' C57' 3(2) . . . . ?
C54' C55' C56' C22 -163.2(16) . . . 1_445 ?
C53' C52' C57' C56' 1.4(16) . . . . ?
C49' C52' C57' C56' -178.0(18) . . . . ?
C55' C56' C57' C52' -3(2) . . . . ?
C22 C56' C57' C52' 162.9(17) 1_445 . . . ?
N10' C45' N9' C43' 3(3) . . . . ?
N10' C45' N9' Cd1 153(2) . . . . ?
C44' C43' N9' C45' -2(3) . . . . ?
C44' C43' N9' Cd1 -157.3(17) . . . . ?
C43' C44' N10' C46' 177.5(18) . . . . ?
C43' C44' N10' C45' 1(2) . . . . ?
C51' C46' N10' C44' -42(3) . . . . ?
C47' C46' N10' C44' 141.9(18) . . . . ?
C51' C46' N10' C45' 133.7(18) . . . . ?
C47' C46' N10' C45' -43(2) . . . . ?
N9' C45' N10' C44' -3(3) . . . . ?
N9' C45' N10' C46' -179(2) . . . . ?
C67 N13 C69 O7 0(3) . . . . ?
C68 N13 C69 O7 171.5(19) . . . . ?

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
_geom_hbond_publ_flag
C25 H25 O7 0.93 2.46 3.24(2) 142.0 . yes
C38 H38 O4 0.93 2.73 3.61(3) 158.4 1_455 yes
C38 H38 Cl1 0.93 3.00 3.83(2) 149.2 1_455 yes
C43^a H43^a O2 0.93 2.70 3.39(5) 131.4 . yes
C51'^b H51'^b N12 0.93 2.64 3.22(2) 121.3 1_545 yes
C68 H68B O4 0.96 2.65 3.12(3) 110.8 1_455 yes
C25 H25 O7 0.93 2.46 3.24(2) 142.0 . yes
C38 H38 O4 0.93 2.73 3.61(3) 158.4 1_455 yes
C38 H38 Cl1 0.93 3.00 3.83(2) 149.2 1_455 yes
C43^a H43^a O2 0.93 2.70 3.39(5) 131.4 . yes
C51'^b H51'^b N12 0.93 2.64 3.22(2) 121.3 1_545 yes
C68 H68B O4 0.96 2.65 3.12(3) 110.8 1_455 yes

_refine_diff_density_max         1.531
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.103



# start Validation Reply Form
_vrf_PLAT342_iMOF-14C            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0275 Ang.  
RESPONSE: This could be due to disorder present in the crystal.
Also correlations due to pseudo centrosymmetry also could
have contributed.
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 'Slow diffusion'
_exptl_crystal_preparation       Luminescent
