# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_COMPOUND1
_database_code_depnum_ccdc_archive 'CCDC 1404387'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_audit_creation_date             2015-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H48 Co2 N4 O16, 6(H20)'
_chemical_formula_sum            'C53 H60 Co2 N4 O22'
_chemical_formula_weight         1222.94
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   47.02(6)
_cell_length_b                   10.770(7)
_cell_length_c                   23.78(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.87(6)
_cell_angle_gamma                90
_cell_volume                     12000(23)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    117
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      61.22
_cell_measurement_theta_min      39.07
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1471
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34061
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.292
_diffrn_reflns_theta_min         0.868
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5341
_reflns_number_total             10487
_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.

 According to the TGA results, the possible formula should 
 be  {[Co2(TPOM)(oba)2(H2O)4]?(H2O)4}n.

 Problem??149_ALERT_3_B su on the beta Angle is Too
 Large .......... 0.06 Degree
 EXPLAIN: Many crystals tried, and the data had been reduced. 
 The best result had been presented.

 Problem:430_ALERT_2_B Short Inter D...A Contact O1W 
.. O13 .. 2.66 Ang.
430_ALERT_2_B Short Inter D...A Contact O2W 
.. O8 .. 2.74 Ang.
 EXPLAIN:It is possible that these D-A..A-D distances are
 an artifact of refinement.


Problem??CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular 
      weight a calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    8
           From the CIF: _chemical_formula_weight          1222.94
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   53.00  636.58
           H         1.01   40.00   40.32
           O        16.00   16.00  255.98
           Co       58.93    2.00  117.87
           N        14.01    4.00   56.03
           Calculated formula weight             1106.78.

EXPLAIN:The formula reflects the results of the PLATON squeeze calculation.
Water H-atoms were included in the molecular formula but not in the model.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0936
_refine_ls_restrained_S_all      0.980
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2455
_refine_ls_wR_factor_ref         0.3208
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C52(H52), C38(H38), C36(H36), C50(H50), C16(H16), C11(H11),
 C39(H39), C17(H17), C31(H31), C22(H22), C5(H5), C23(H23), C46(H46), C10(H10),
 C45(H45), C53(H53), C32(H32), C29(H29), C28(H28), C49(H49), C7(H7), C1(H1),
 C20(H20), C43(H43), C14(H14), C8(H8), C42(H42), C35(H35), C13(H13), C19(H19)
;
_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
Co1 Co 0.78453(3) 0.34792(9) 0.42515(5) 0.0558(4) Uani 1 1 d . . . . .
Co2 Co 0.49162(3) 0.16544(9) 0.43025(5) 0.0560(4) Uani 1 1 d . . . . .
O8 O 0.75190(11) 0.2021(5) 0.4189(2) 0.0526(13) Uani 1 1 d . . . . .
O12 O 0.98184(11) 1.1849(4) 0.5431(2) 0.0519(13) Uani 1 1 d . . . . .
O5 O 0.52262(13) 0.1274(5) 0.3769(3) 0.0646(15) Uani 1 1 d . . . . .
O2W O 0.76225(11) 0.4313(5) 0.4899(2) 0.0552(13) Uani 1 1 d . . . . .
O4 O 0.91870(12) 0.0004(4) 0.7572(2) 0.0577(14) Uani 1 1 d . . . . .
O1W O 0.47212(11) -0.0034(4) 0.4072(2) 0.0516(13) Uani 1 1 d . . . . .
O6 O 0.51211(13) -0.0561(5) 0.3360(3) 0.0681(16) Uani 1 1 d . . . . .
O3 O 0.90361(12) -0.2055(5) 0.6081(2) 0.0573(14) Uani 1 1 d . . . . .
O14 O 0.87741(14) 0.9972(6) 0.3773(2) 0.0719(18) Uani 1 1 d . . . . .
O7 O 0.74668(13) 0.3664(5) 0.3645(2) 0.0642(15) Uani 1 1 d . . . . .
O2 O 0.85324(12) -0.0906(4) 0.7424(2) 0.0519(13) Uani 1 1 d . . . . .
N2 N 0.80606(14) -0.2669(5) 0.8583(3) 0.0501(15) Uani 1 1 d . . . . .
O1 O 0.87379(11) 0.0856(4) 0.5998(2) 0.0505(12) Uani 1 1 d . . . . .
O10 O 0.80834(11) 0.5058(4) 0.4182(2) 0.0528(13) Uani 1 1 d . . . . .
O9 O 0.63826(12) 0.0569(6) 0.2606(2) 0.0657(16) Uani 1 1 d . . . . .
N3 N 0.96259(14) -0.3111(5) 0.4951(3) 0.0537(16) Uani 1 1 d . . . . .
O13 O 0.97147(12) 1.3601(4) 0.5002(2) 0.0543(13) Uani 1 1 d . . . . .
C37 C 0.66182(18) 0.1068(8) 0.2925(4) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.86233(16) 0.2328(7) 0.5293(3) 0.0527(19) Uani 1 1 d . . . . .
H4 H 0.8812 0.2595 0.5325 0.063 Uiso 1 1 calc R . . . .
O11 O 0.7994(2) 0.6096(7) 0.4962(3) 0.120(4) Uani 1 1 d . . . . .
C2 C 0.82497(15) 0.1041(6) 0.5568(3) 0.0437(16) Uani 1 1 d . . . . .
H2 H 0.8183 0.0404 0.5785 0.052 Uiso 1 1 calc R . . . .
C52 C 0.91191(19) 1.0020(7) 0.4593(4) 0.065(2) Uani 1 1 d . . . . .
H52 H 0.9072 0.9216 0.4693 0.078 Uiso 1 1 calc R . . . .
C38 C 0.6761(2) 0.0437(8) 0.3362(4) 0.074(3) Uani 1 1 d . . . . .
H38 H 0.6695 -0.0335 0.3468 0.088 Uiso 1 1 calc R . . . .
N4 N 0.96597(14) 0.2285(5) 0.8711(2) 0.0501(16) Uani 1 1 d . . . . .
C25 C 0.88743(15) -0.0575(6) 0.6763(3) 0.0430(16) Uani 1 1 d . . . . .
C26 C 0.52855(17) 0.0322(7) 0.3473(3) 0.0520(19) Uani 1 1 d . . . . .
N1 N 0.81458(13) 0.2584(5) 0.4843(2) 0.0451(14) Uani 1 1 d . . . . .
C51 C 0.89752(18) 1.0590(7) 0.4133(3) 0.056(2) Uani 1 1 d . . . . .
C36 C 0.6721(2) 0.2217(9) 0.2769(4) 0.069(2) Uani 1 1 d . . . . .
H36 H 0.6625 0.2655 0.2474 0.083 Uiso 1 1 calc R . . . .
C50 C 0.90351(19) 1.1794(8) 0.3991(4) 0.062(2) Uani 1 1 d . . . . .
H50 H 0.8935 1.2175 0.3684 0.075 Uiso 1 1 calc R . . . .
C16 C 0.9149(2) -0.3172(7) 0.5273(4) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.8962 -0.3463 0.5220 0.074 Uiso 1 1 calc R . . . .
C11 C 0.8235(2) -0.3322(7) 0.8263(3) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.8248 -0.4176 0.8318 0.070 Uiso 1 1 calc R . . . .
C24 C 0.89941(16) 0.0524(7) 0.7127(3) 0.0488(18) Uani 1 1 d . . . . .
H24A H 0.9095 0.1097 0.6900 0.059 Uiso 1 1 calc R . . . .
H24B H 0.8840 0.0968 0.7286 0.059 Uiso 1 1 calc R . . . .
C3 C 0.85338(14) 0.1359(6) 0.5633(3) 0.0428(16) Uani 1 1 d . . . . .
C21 C 0.93361(17) 0.0799(7) 0.7931(3) 0.0518(19) Uani 1 1 d . . . . .
C39 C 0.7009(2) 0.0949(8) 0.3652(4) 0.068(2) Uani 1 1 d . . . . .
H39 H 0.7103 0.0520 0.3952 0.081 Uiso 1 1 calc R . . . .
C27 C 0.55843(16) 0.0354(6) 0.3257(3) 0.0458(17) Uani 1 1 d . . . . .
C17 C 0.93520(19) -0.3462(7) 0.4898(4) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.9292 -0.3939 0.4584 0.074 Uiso 1 1 calc R . . . .
C31 C 0.59100(17) -0.0230(7) 0.2577(3) 0.0524(19) Uani 1 1 d . . . . .
H31 H 0.5947 -0.0660 0.2252 0.063 Uiso 1 1 calc R . . . .
C22 C 0.93259(19) 0.2074(7) 0.7883(4) 0.061(2) Uani 1 1 d . . . . .
H22 H 0.9214 0.2462 0.7594 0.073 Uiso 1 1 calc R . . . .
C47 C 0.96548(17) 1.2474(7) 0.5087(3) 0.0516(19) Uani 1 1 d . . . . .
C33 C 0.73765(17) 0.2629(7) 0.3798(3) 0.0505(18) Uani 1 1 d . . . . .
C5 C 0.84237(17) 0.2877(7) 0.4907(4) 0.057(2) Uani 1 1 d . . . . .
H5 H 0.8488 0.3495 0.4676 0.069 Uiso 1 1 calc R . . . .
C6 C 0.86339(17) -0.0150(7) 0.6334(3) 0.0498(18) Uani 1 1 d . . . . .
H6A H 0.8571 -0.0837 0.6090 0.060 Uiso 1 1 calc R . . . .
H6B H 0.8473 0.0133 0.6528 0.060 Uiso 1 1 calc R . . . .
C44 C 0.86280(19) 0.8970(8) 0.3986(4) 0.062(2) Uani 1 1 d . . . . .
C23 C 0.94906(18) 0.2755(7) 0.8287(3) 0.056(2) Uani 1 1 d . . . . .
H23 H 0.9482 0.3616 0.8258 0.067 Uiso 1 1 calc R . . . .
C46 C 0.8301(2) 0.8165(8) 0.4605(4) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.8192 0.8283 0.4909 0.089 Uiso 1 1 calc R . . . .
C10 C 0.83925(19) -0.2809(7) 0.7868(3) 0.056(2) Uani 1 1 d . . . . .
H10 H 0.8507 -0.3302 0.7659 0.067 Uiso 1 1 calc R . . . .
C45 C 0.8464(2) 0.9131(8) 0.4420(4) 0.079(3) Uani 1 1 d . . . . .
H45 H 0.8459 0.9901 0.4596 0.095 Uiso 1 1 calc R . . . .
C53 C 0.93354(19) 1.0659(7) 0.4904(4) 0.061(2) Uani 1 1 d . . . . .
H53 H 0.9433 1.0275 0.5214 0.073 Uiso 1 1 calc R . . . .
C15 C 0.92419(19) -0.2414(7) 0.5738(3) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.56397(17) -0.0313(7) 0.2779(3) 0.0541(19) Uani 1 1 d . . . . .
H32 H 0.5499 -0.0809 0.2595 0.065 Uiso 1 1 calc R . . . .
C29 C 0.60688(17) 0.1121(8) 0.3345(4) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.6212 0.1576 0.3543 0.070 Uiso 1 1 calc R . . . .
C28 C 0.57997(19) 0.1061(8) 0.3527(4) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.5761 0.1515 0.3844 0.073 Uiso 1 1 calc R . . . .
C41 C 0.8301(2) 0.7006(7) 0.4333(4) 0.061(2) Uani 1 1 d . . . . .
C49 C 0.92478(17) 1.2431(7) 0.4314(3) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.9283 1.3257 0.4229 0.067 Uiso 1 1 calc R . . . .
C48 C 0.94099(17) 1.1868(6) 0.4761(3) 0.0498(18) Uani 1 1 d . . . . .
C7 C 0.8046(2) -0.1459(7) 0.8480(3) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.7926 -0.0984 0.8686 0.072 Uiso 1 1 calc R . . . .
C12 C 0.87441(16) -0.1543(6) 0.7122(3) 0.0469(17) Uani 1 1 d . . . . .
H12A H 0.8655 -0.2195 0.6887 0.056 Uiso 1 1 calc R . . . .
H12B H 0.8889 -0.1911 0.7385 0.056 Uiso 1 1 calc R . . . .
C1 C 0.80598(17) 0.1663(6) 0.5178(3) 0.0515(19) Uani 1 1 d . . . . .
H1 H 0.7868 0.1436 0.5148 0.062 Uiso 1 1 calc R . . . .
C30 C 0.61212(16) 0.0479(7) 0.2852(3) 0.0496(18) Uani 1 1 d . . . . .
C18 C 0.91320(18) -0.1102(7) 0.6489(3) 0.0538(19) Uani 1 1 d . . . . .
H18A H 0.9228 -0.0442 0.6302 0.065 Uiso 1 1 calc R . . . .
H18B H 0.9267 -0.1457 0.6777 0.065 Uiso 1 1 calc R . . . .
C20 C 0.9510(2) 0.0280(7) 0.8357(4) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.9524 -0.0579 0.8390 0.077 Uiso 1 1 calc R . . . .
C43 C 0.8636(2) 0.7846(8) 0.3723(4) 0.065(2) Uani 1 1 d . . . . .
H43 H 0.8752 0.7735 0.3429 0.078 Uiso 1 1 calc R . . . .
C14 C 0.95297(18) -0.2081(8) 0.5817(3) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.9599 -0.1626 0.6131 0.067 Uiso 1 1 calc R . . . .
C8 C 0.81960(19) -0.0862(6) 0.8088(4) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.8174 -0.0013 0.8029 0.070 Uiso 1 1 calc R . . . .
C34 C 0.71110(17) 0.2076(7) 0.3491(4) 0.055(2) Uani 1 1 d . . . . .
C42 C 0.84731(19) 0.6878(7) 0.3893(4) 0.060(2) Uani 1 1 d . . . . .
H42 H 0.8479 0.6119 0.3708 0.072 Uiso 1 1 calc R . . . .
C9 C 0.83794(17) -0.1544(6) 0.7785(3) 0.0494(18) Uani 1 1 d . . . . .
C35 C 0.69636(19) 0.2714(8) 0.3047(4) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.7030 0.3483 0.2938 0.076 Uiso 1 1 calc R . . . .
C40 C 0.8109(2) 0.5985(8) 0.4510(4) 0.067(2) Uani 1 1 d . . . . .
C13 C 0.9705(2) -0.2444(9) 0.5419(4) 0.066(2) Uani 1 1 d . . . . .
H13 H 0.9896 -0.2212 0.5475 0.080 Uiso 1 1 calc R . . . .
C19 C 0.9664(2) 0.1043(7) 0.8740(4) 0.063(2) Uani 1 1 d . . . . .
H19 H 0.9777 0.0673 0.9034 0.075 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
Co1 O8 2.192(5) . ?
Co1 O2W 2.132(6) . ?
Co1 O7 2.203(6) . ?
Co1 N2 2.142(7) 6 ?
Co1 O10 2.051(5) . ?
Co1 N1 2.137(6) . ?
Co2 O12 2.103(5) 7_666 ?
Co2 O5 2.054(6) . ?
Co2 O1W 2.089(5) . ?
Co2 N3 2.160(8) 3_455 ?
Co2 O13 2.309(6) 7_666 ?
Co2 N4 2.110(6) 8_455 ?
O8 C33 1.280(9) . ?
O12 Co2 2.103(5) 7_666 ?
O12 C47 1.269(9) . ?
O5 C26 1.287(9) . ?
O4 C24 1.446(9) . ?
O4 C21 1.361(8) . ?
O6 C26 1.240(9) . ?
O3 C15 1.372(10) . ?
O3 C18 1.459(8) . ?
O14 C51 1.391(9) . ?
O14 C44 1.397(9) . ?
O7 C33 1.258(9) . ?
O2 C12 1.449(9) . ?
O2 C9 1.353(9) . ?
N2 Co1 2.142(7) 6_556 ?
N2 C11 1.361(10) . ?
N2 C7 1.326(9) . ?
O1 C3 1.352(8) . ?
O1 C6 1.455(9) . ?
O10 C40 1.266(9) . ?
O9 C37 1.396(9) . ?
O9 C30 1.408(9) . ?
N3 Co2 2.160(8) 3_545 ?
N3 C17 1.338(10) . ?
N3 C13 1.350(10) . ?
O13 Co2 2.310(6) 7_666 ?
O13 C47 1.266(9) . ?
C37 C38 1.370(12) . ?
C37 C36 1.391(13) . ?
C4 C3 1.407(10) . ?
C4 C5 1.387(10) . ?
O11 C40 1.248(11) . ?
C2 C3 1.375(9) . ?
C2 C1 1.402(10) . ?
C52 C51 1.379(11) . ?
C52 C53 1.389(11) . ?
C38 C39 1.414(11) . ?
N4 Co2 2.110(6) 8_556 ?
N4 C23 1.330(9) . ?
N4 C19 1.339(10) . ?
C25 C24 1.544(9) . ?
C25 C6 1.528(10) . ?
C25 C12 1.510(10) . ?
C25 C18 1.532(11) . ?
C26 C27 1.536(11) . ?
N1 C5 1.340(10) . ?
N1 C1 1.355(9) . ?
C51 C50 1.376(11) . ?
C36 C35 1.377(12) . ?
C50 C49 1.390(10) . ?
C16 C17 1.398(12) . ?
C16 C15 1.413(11) . ?
C11 C10 1.362(12) . ?
C21 C22 1.379(11) . ?
C21 C20 1.365(10) . ?
C39 C34 1.371(12) . ?
C27 C32 1.389(11) . ?
C27 C28 1.380(11) . ?
C31 C32 1.399(11) . ?
C31 C30 1.373(10) . ?
C22 C23 1.390(10) . ?
C47 C48 1.483(10) . ?
C33 C34 1.513(11) . ?
C44 C45 1.352(13) . ?
C44 C43 1.365(12) . ?
C46 C45 1.384(12) . ?
C46 C41 1.406(11) . ?
C10 C9 1.377(10) . ?
C53 C48 1.397(10) . ?
C15 C14 1.397(11) . ?
C29 C28 1.373(12) . ?
C29 C30 1.401(11) . ?
C41 C42 1.383(12) . ?
C41 C40 1.505(11) . ?
C49 C48 1.394(10) . ?
C7 C8 1.375(12) . ?
C20 C19 1.385(10) . ?
C43 C42 1.375(11) . ?
C14 C13 1.366(12) . ?
C8 C9 1.382(11) . ?
C34 C35 1.394(11) . ?

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
O8 Co1 O7 59.9(2) . . ?
O2W Co1 O8 88.1(2) . . ?
O2W Co1 O7 90.9(2) . . ?
O2W Co1 N2 178.3(2) . 6 ?
O2W Co1 N1 93.0(2) . . ?
N2 Co1 O8 91.7(2) 6 . ?
N2 Co1 O7 87.5(3) 6 . ?
N2 Co1 N1 88.7(3) 6 . ?
O10 Co1 O8 166.6(2) . . ?
O10 Co1 O2W 90.8(2) . . ?
O10 Co1 O7 106.8(2) . . ?
O10 Co1 N2 89.0(2) . 6 ?
O10 Co1 N1 95.3(2) . . ?
N1 Co1 O8 98.1(2) . . ?
N1 Co1 O7 157.5(2) . . ?
O12 Co2 N3 95.2(2) 7_666 3_455 ?
O12 Co2 O13 59.01(18) 7_666 7_666 ?
O12 Co2 N4 94.4(2) 7_666 8_455 ?
O5 Co2 O12 84.5(2) . 7_666 ?
O5 Co2 O1W 89.0(2) . . ?
O5 Co2 N3 171.7(2) . 3_455 ?
O5 Co2 O13 83.6(3) . 7_666 ?
O5 Co2 N4 95.2(3) . 8_455 ?
O1W Co2 O12 169.2(2) . 7_666 ?
O1W Co2 N3 90.0(2) . 3_455 ?
O1W Co2 O13 111.76(19) . 7_666 ?
O1W Co2 N4 94.7(2) . 8_455 ?
N3 Co2 O13 89.1(2) 3_455 7_666 ?
N4 Co2 N3 93.0(3) 8_455 3_455 ?
N4 Co2 O13 153.4(2) 8_455 7_666 ?
C33 O8 Co1 90.1(4) . . ?
C47 O12 Co2 95.7(4) . 7_666 ?
C26 O5 Co2 134.0(5) . . ?
C21 O4 C24 118.2(5) . . ?
C15 O3 C18 113.6(6) . . ?
C44 O14 C51 118.4(6) . . ?
C33 O7 Co1 90.2(5) . . ?
C9 O2 C12 119.9(5) . . ?
C11 N2 Co1 123.3(5) . 6_556 ?
C7 N2 Co1 121.1(6) . 6_556 ?
C7 N2 C11 115.4(7) . . ?
C3 O1 C6 113.4(6) . . ?
C40 O10 Co1 128.9(5) . . ?
C37 O9 C30 118.7(6) . . ?
C17 N3 Co2 124.1(5) . 3_545 ?
C17 N3 C13 115.2(8) . . ?
C13 N3 Co2 120.2(6) . 3_545 ?
C47 O13 Co2 86.3(4) . 7_666 ?
O9 C37 C36 118.4(8) . . ?
C38 C37 O9 122.5(8) . . ?
C38 C37 C36 118.9(8) . . ?
C3 C4 C5 118.5(7) . . ?
C3 C2 C1 120.9(7) . . ?
C53 C52 C51 119.3(7) . . ?
C37 C38 C39 120.6(8) . . ?
C23 N4 Co2 124.8(5) . 8_556 ?
C23 N4 C19 115.2(6) . . ?
C19 N4 Co2 120.1(5) . 8_556 ?
C6 C25 C24 111.0(6) . . ?
C6 C25 C18 113.2(6) . . ?
C12 C25 C24 111.0(6) . . ?
C12 C25 C6 105.8(6) . . ?
C12 C25 C18 111.0(6) . . ?
C18 C25 C24 105.0(6) . . ?
O5 C26 C27 114.3(6) . . ?
O6 C26 O5 124.7(8) . . ?
O6 C26 C27 121.1(7) . . ?
C5 N1 Co1 123.5(5) . . ?
C5 N1 C1 116.3(6) . . ?
C1 N1 Co1 120.2(5) . . ?
C52 C51 O14 122.5(7) . . ?
C50 C51 O14 116.2(7) . . ?
C50 C51 C52 121.2(7) . . ?
C35 C36 C37 120.7(8) . . ?
C51 C50 C49 118.8(7) . . ?
C15 C16 C17 116.5(8) . . ?
N2 C11 C10 124.3(7) . . ?
O4 C24 C25 106.8(6) . . ?
O1 C3 C4 115.9(6) . . ?
O1 C3 C2 127.0(6) . . ?
C2 C3 C4 117.1(6) . . ?
O4 C21 C22 124.2(7) . . ?
O4 C21 C20 116.8(6) . . ?
C22 C21 C20 118.9(7) . . ?
C34 C39 C38 120.1(8) . . ?
C32 C27 C26 120.1(7) . . ?
C28 C27 C26 120.9(7) . . ?
C28 C27 C32 119.0(7) . . ?
N3 C17 C16 125.5(8) . . ?
C30 C31 C32 120.9(7) . . ?
C21 C22 C23 117.1(7) . . ?
O12 C47 C48 120.3(6) . . ?
O13 C47 O12 118.7(7) . . ?
O13 C47 C48 120.9(7) . . ?
O8 C33 C34 120.5(7) . . ?
O7 C33 O8 119.7(7) . . ?
O7 C33 C34 119.6(7) . . ?
N1 C5 C4 125.0(7) . . ?
O1 C6 C25 109.0(6) . . ?
C45 C44 O14 120.6(8) . . ?
C45 C44 C43 120.2(8) . . ?
C43 C44 O14 119.0(8) . . ?
N4 C23 C22 125.8(7) . . ?
C45 C46 C41 120.0(9) . . ?
C11 C10 C9 118.7(8) . . ?
C44 C45 C46 120.9(8) . . ?
C52 C53 C48 121.3(7) . . ?
O3 C15 C16 116.1(8) . . ?
O3 C15 C14 124.9(7) . . ?
C14 C15 C16 119.1(8) . . ?
C27 C32 C31 119.1(7) . . ?
C28 C29 C30 118.2(7) . . ?
C27 C28 C29 122.6(8) . . ?
C46 C41 C40 119.8(8) . . ?
C42 C41 C46 117.3(8) . . ?
C42 C41 C40 122.8(8) . . ?
C48 C49 C50 121.9(7) . . ?
C53 C48 C47 118.9(7) . . ?
C49 C48 C47 123.8(6) . . ?
C49 C48 C53 117.3(7) . . ?
N2 C7 C8 124.2(8) . . ?
O2 C12 C25 106.4(5) . . ?
N1 C1 C2 122.2(7) . . ?
C31 C30 O9 117.5(7) . . ?
C31 C30 C29 120.1(7) . . ?
C29 C30 O9 122.4(7) . . ?
O3 C18 C25 109.5(6) . . ?
C19 C20 C21 119.4(7) . . ?
C42 C43 C44 120.1(8) . . ?
C13 C14 C15 118.0(8) . . ?
C7 C8 C9 119.0(7) . . ?
C39 C34 C33 120.5(7) . . ?
C39 C34 C35 119.0(8) . . ?
C35 C34 C33 120.5(7) . . ?
C43 C42 C41 121.5(8) . . ?
O2 C9 C10 125.0(7) . . ?
O2 C9 C8 116.8(6) . . ?
C8 C9 C10 118.2(7) . . ?
C34 C35 C36 120.7(9) . . ?
O10 C40 C41 115.6(8) . . ?
O11 C40 O10 125.5(8) . . ?
O11 C40 C41 118.9(7) . . ?
C14 C13 N3 125.6(9) . . ?
N4 C19 C20 123.6(7) . . ?

_shelx_SHELXL_version_number     2014/7
_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_COMPOUND2
_database_code_depnum_ccdc_archive 'CCDC 1404388'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_audit_creation_date             2015-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H40 N4 O14 Zn2,2(C3H7NO) 8(H20)'
_chemical_formula_sum            'C59 H70 N6 O24 Zn2'
_chemical_formula_weight         1377.9
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.894(4)
_cell_length_b                   20.963(4)
_cell_length_c                   22.381(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.95(3)
_cell_angle_gamma                90
_cell_volume                     8037(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      4.5250
_cell_measurement_theta_max      74.8270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            5355
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        57.995
_diffrn_reflns_theta_max         57.995
_diffrn_reflns_theta_min         3.332
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4389
_reflns_number_total             5355
_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.

 According to the TGA results, the possible formula should 
 be {[Zn2(TPOM)(oba)2]?(DMF)2(H2O)8}n. 
 
PROBLEM:023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda
 < 0.6].. 58.00 Degree
029_ALERT_3_B _diffrn_measured_fraction_theta_full Low 
....... 0.952 Note
EXPLAIN:The sample diffracted very weakly, and at high angles the
reflections were completely absent. Dispite the poor quality of 
the data, the connectivity and gross conformation are not in doubt.

PROBLEM: The value of the weighted R factor is > 0.35
Weighted R factor given 0.359
EXPLAIN: Many crystals tried, best presented - disordered solvent 
and weak diffraction intensity lead to this high value.

PROBLEM:CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight 
ascalculated from the _atom_site* data lies outside the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight          1377.90
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   53.00  636.58
           H         1.01   40.00   40.32
           N        14.01    4.00   56.03
           O        16.00   14.00  223.99
           Zn       65.39    2.00  130.78
           Calculated formula weight             1087.70
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .    
  15.01 %
EXPLAIN:The formula reflects the results of the PLATON squeeze calculation.
Water H-atoms were included in the molecular formula but not in the model.

;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'multiwire proportional'
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.497
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1365
_refine_ls_restrained_S_all      1.497
_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          0.3446
_refine_ls_wR_factor_ref         0.3586
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C27(H27), C5(H5), C20(H20), C4(H4), C2(H2), C11(H11),
 C26(H26), C19(H19), C23(H23), C7(H7), C16(H16), C17(H17), C24(H24), C8(H8)
;
_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 0.12281(5) 0.14716(4) 0.02552(4) 0.0357(4) Uani 1 1 d . . . . .
O1 O 0.1546(3) 0.0991(2) -0.0327(2) 0.0388(11) Uani 1 1 d . . . . .
N2 N 0.5828(4) 0.5991(2) 0.0840(3) 0.0334(13) Uani 1 1 d . . . . .
O3 O 0.5485(3) -0.2858(2) -0.0217(2) 0.0398(11) Uani 1 1 d . . . . .
O4 O 0.4615(3) -0.3583(2) -0.0768(3) 0.0460(13) Uani 1 1 d . . . . .
O6 O 0.4201(3) 0.3042(2) 0.1783(2) 0.0414(11) Uani 1 1 d . . . . .
N1 N 0.2207(3) 0.1982(3) 0.0829(3) 0.0375(13) Uani 1 1 d . . . . .
O7 O 0.5545(3) 0.4704(3) 0.2102(2) 0.0469(13) Uani 1 1 d . . . . .
O5 O 0.2807(4) -0.0965(3) -0.1790(3) 0.0584(16) Uani 1 1 d . . . . .
C12 C 0.4889(4) 0.4277(3) 0.1903(3) 0.0330(14) Uani 1 1 d . . . . .
H12A H 0.4876 0.3998 0.1552 0.040 Uiso 1 1 calc R . . . .
H12B H 0.4405 0.4515 0.1747 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5000 0.3898(4) 0.2500 0.0257(18) Uani 1 2 d S T P . .
C21 C 0.4852(5) -0.3009(4) -0.0619(4) 0.0489(19) Uani 1 1 d . . . . .
C3 C 0.3533(4) 0.2707(4) 0.1503(3) 0.0401(16) Uani 1 1 d . . . . .
C22 C 0.4320(4) -0.2468(3) -0.0977(3) 0.0386(16) Uani 1 1 d . . . . .
C15 C 0.2128(4) 0.0096(4) -0.0539(4) 0.0469(17) Uani 1 1 d . . . . .
C6 C 0.4264(4) 0.3460(3) 0.2333(3) 0.0378(15) Uani 1 1 d . . . . .
H6A H 0.4325 0.3207 0.2715 0.045 Uiso 1 1 calc R . . . .
H6B H 0.3798 0.3719 0.2208 0.045 Uiso 1 1 calc R . . . .
C10 C 0.5080(4) 0.5187(4) 0.1031(3) 0.0436(17) Uani 1 1 d . . . . .
H10 H 0.4613 0.4960 0.0859 0.052 Uiso 1 1 calc R . . . .
C1 C 0.2229(4) 0.2412(3) 0.1291(3) 0.0393(15) Uani 1 1 d . . . . .
H1 H 0.1790 0.2465 0.1374 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5615(4) 0.5108(3) 0.1679(3) 0.0400(16) Uani 1 1 d . . . . .
O2 O 0.1900(5) 0.0207(3) 0.0420(4) 0.081(2) Uani 1 1 d . . . . .
C18 C 0.2680(5) -0.0579(4) -0.1335(4) 0.053(2) Uani 1 1 d . . . . .
C27 C 0.3581(4) -0.2601(4) -0.1490(3) 0.0449(17) Uani 1 1 d . . . . .
H27 H 0.3430 -0.3015 -0.1639 0.054 Uiso 1 1 calc R . . . .
C5 C 0.2835(4) 0.1959(4) 0.0697(4) 0.0504(19) Uani 1 1 d . . . . .
H5 H 0.2823 0.1671 0.0377 0.060 Uiso 1 1 calc R . . . .
C14 C 0.1867(4) 0.0463(4) -0.0094(5) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.3308(5) -0.1459(4) -0.1523(4) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.2275(5) 0.0365(4) -0.1020(4) 0.0500(18) Uani 1 1 d . . . . .
H20 H 0.2234 0.0806 -0.1064 0.060 Uiso 1 1 calc R . . . .
C4 C 0.3482(5) 0.2316(5) 0.0987(4) 0.055(2) Uani 1 1 d . . . . .
H4 H 0.3879 0.2302 0.0846 0.066 Uiso 1 1 calc R . . . .
C2 C 0.2874(5) 0.2763(3) 0.1633(3) 0.0447(17) Uani 1 1 d . . . . .
H2 H 0.2879 0.3043 0.1957 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5261(4) 0.5613(4) 0.0651(3) 0.0469(18) Uani 1 1 d . . . . .
H11 H 0.4927 0.5622 0.0205 0.056 Uiso 1 1 calc R . . . .
C26 C 0.3061(5) -0.2052(4) -0.1778(3) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.2573 -0.2108 -0.2126 0.064 Uiso 1 1 calc R . . . .
C19 C 0.2482(5) 0.0029(4) -0.1453(4) 0.0481(18) Uani 1 1 d . . . . .
H19 H 0.2483 0.0228 -0.1824 0.058 Uiso 1 1 calc R . . . .
C23 C 0.4475(7) -0.1866(4) -0.0748(4) 0.062(3) Uani 1 1 d . . . . .
H23 H 0.4913 -0.1803 -0.0354 0.074 Uiso 1 1 calc R . . . .
C7 C 0.6381(6) 0.5910(5) 0.1478(4) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.6826 0.6163 0.1631 0.080 Uiso 1 1 calc R . . . .
C16 C 0.2260(6) -0.0570(4) -0.0458(5) 0.064(2) Uani 1 1 d . . . . .
H16 H 0.2148 -0.0777 -0.0140 0.077 Uiso 1 1 calc R . . . .
C17 C 0.2546(7) -0.0930(4) -0.0827(4) 0.065(3) Uani 1 1 d . . . . .
H17 H 0.2645 -0.1365 -0.0757 0.077 Uiso 1 1 calc R . . . .
C24 C 0.4045(6) -0.1339(4) -0.1044(5) 0.069(3) Uani 1 1 d . . . . .
H24 H 0.4237 -0.0927 -0.0930 0.082 Uiso 1 1 calc R . . . .
C8 C 0.6296(5) 0.5469(5) 0.1894(4) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.6689 0.5412 0.2316 0.070 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
Zn1 O1 1.932(5) . ?
Zn1 N2 2.034(5) 3_445 ?
Zn1 O3 1.953(5) 3_455 ?
Zn1 N1 2.053(6) . ?
O1 C14 1.265(10) . ?
N2 Zn1 2.034(5) 3 ?
N2 C11 1.254(10) . ?
N2 C7 1.378(11) . ?
O3 Zn1 1.952(5) 3_545 ?
O3 C21 1.198(10) . ?
O4 C21 1.276(10) . ?
O6 C3 1.345(8) . ?
O6 C6 1.475(8) . ?
N1 C1 1.359(10) . ?
N1 C5 1.339(10) . ?
O7 C12 1.439(9) . ?
O7 C9 1.316(9) . ?
O5 C18 1.398(10) . ?
O5 C25 1.360(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.492(8) . ?
C13 C12 1.492(8) 2_655 ?
C13 C6 1.574(8) . ?
C13 C6 1.574(8) 2_655 ?
C21 C22 1.504(10) . ?
C3 C4 1.386(12) . ?
C3 C2 1.399(11) . ?
C22 C27 1.412(11) . ?
C22 C23 1.348(11) . ?
C15 C14 1.498(12) . ?
C15 C20 1.344(12) . ?
C15 C16 1.415(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.385(10) . ?
C10 C11 1.372(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.351(11) . ?
C9 C8 1.393(11) . ?
O2 C14 1.245(12) . ?
C18 C19 1.323(12) . ?
C18 C17 1.462(14) . ?
C27 H27 0.9300 . ?
C27 C26 1.474(11) . ?
C5 H5 0.9300 . ?
C5 C4 1.344(12) . ?
C25 C26 1.364(13) . ?
C25 C24 1.376(14) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(12) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C26 H26 0.9300 . ?
C19 H19 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.366(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(15) . ?
C17 H17 0.9300 . ?
C24 H24 0.9300 . ?
C8 H8 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
O1 Zn1 N2 118.8(2) . 3_445 ?
O1 Zn1 O3 111.6(2) . 3_455 ?
O1 Zn1 N1 103.9(2) . . ?
N2 Zn1 N1 109.7(2) 3_445 . ?
O3 Zn1 N2 109.1(2) 3_455 3_445 ?
O3 Zn1 N1 102.5(2) 3_455 . ?
C14 O1 Zn1 114.2(6) . . ?
C11 N2 Zn1 126.3(5) . 3 ?
C11 N2 C7 116.0(6) . . ?
C7 N2 Zn1 113.7(5) . 3 ?
C21 O3 Zn1 118.5(5) . 3_545 ?
C3 O6 C6 115.4(5) . . ?
C1 N1 Zn1 123.5(5) . . ?
C5 N1 Zn1 119.5(5) . . ?
C5 N1 C1 116.5(6) . . ?
C9 O7 C12 120.8(5) . . ?
C25 O5 C18 115.0(6) . . ?
O7 C12 H12A 110.5 . . ?
O7 C12 H12B 110.5 . . ?
O7 C12 C13 106.1(4) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C12 C13 C12 115.7(7) . 2_655 ?
C12 C13 C6 108.8(3) . . ?
C12 C13 C6 108.8(3) 2_655 2_655 ?
C12 C13 C6 107.4(3) 2_655 . ?
C12 C13 C6 107.4(3) . 2_655 ?
C6 C13 C6 108.6(7) . 2_655 ?
O3 C21 O4 125.1(7) . . ?
O3 C21 C22 115.6(7) . . ?
O4 C21 C22 119.3(8) . . ?
O6 C3 C4 114.8(6) . . ?
O6 C3 C2 127.0(7) . . ?
C4 C3 C2 117.9(7) . . ?
C27 C22 C21 119.6(7) . . ?
C23 C22 C21 121.0(7) . . ?
C23 C22 C27 118.5(7) . . ?
C20 C15 C14 123.6(7) . . ?
C20 C15 C16 115.6(8) . . ?
C16 C15 C14 120.7(8) . . ?
O6 C6 C13 107.3(5) . . ?
O6 C6 H6A 110.3 . . ?
O6 C6 H6B 110.3 . . ?
C13 C6 H6A 110.3 . . ?
C13 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C9 C10 H10 121.2 . . ?
C11 C10 H10 121.2 . . ?
C11 C10 C9 117.7(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 N1 121.6(7) . . ?
C2 C1 H1 119.2 . . ?
O7 C9 C10 125.5(7) . . ?
O7 C9 C8 117.4(6) . . ?
C10 C9 C8 117.1(7) . . ?
O5 C18 C17 114.4(7) . . ?
C19 C18 O5 122.1(8) . . ?
C19 C18 C17 120.9(8) . . ?
C22 C27 H27 121.7 . . ?
C22 C27 C26 116.6(7) . . ?
C26 C27 H27 121.7 . . ?
N1 C5 H5 117.1 . . ?
N1 C5 C4 125.7(8) . . ?
C4 C5 H5 117.1 . . ?
O1 C14 C15 114.2(8) . . ?
O2 C14 O1 125.9(8) . . ?
O2 C14 C15 119.3(7) . . ?
O5 C25 C26 117.3(8) . . ?
O5 C25 C24 119.3(8) . . ?
C26 C25 C24 123.2(7) . . ?
C15 C20 H20 117.9 . . ?
C15 C20 C19 124.2(8) . . ?
C19 C20 H20 117.9 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.5(7) . . ?
C5 C4 H4 121.3 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
C1 C2 H2 119.8 . . ?
N2 C11 C10 127.1(7) . . ?
N2 C11 H11 116.5 . . ?
C10 C11 H11 116.5 . . ?
C27 C26 H26 120.6 . . ?
C25 C26 C27 118.8(7) . . ?
C25 C26 H26 120.6 . . ?
C18 C19 C20 119.3(8) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C22 C23 H23 117.1 . . ?
C22 C23 C24 125.7(9) . . ?
C24 C23 H23 117.1 . . ?
N2 C7 H7 118.9 . . ?
C8 C7 N2 122.2(7) . . ?
C8 C7 H7 118.9 . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.5(9) . . ?
C17 C16 H16 118.2 . . ?
C18 C17 H17 122.3 . . ?
C16 C17 C18 115.3(7) . . ?
C16 C17 H17 122.3 . . ?
C25 C24 H24 122.3 . . ?
C23 C24 C25 115.4(8) . . ?
C23 C24 H24 122.3 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 C9 119.2(7) . . ?
C7 C8 H8 120.4 . . ?

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 C14 C15 -178.8(5) . . . . ?
Zn1 O1 C14 O2 9.5(10) . . . . ?
Zn1 N2 C11 C10 165.3(6) 3 . . . ?
Zn1 N2 C7 C8 -162.8(9) 3 . . . ?
Zn1 O3 C21 O4 0.2(9) 3_545 . . . ?
Zn1 O3 C21 C22 -178.2(4) 3_545 . . . ?
Zn1 N1 C1 C2 -176.3(5) . . . . ?
Zn1 N1 C5 C4 172.8(7) . . . . ?
N2 C7 C8 C9 -2.8(17) . . . . ?
O3 C21 C22 C27 175.8(6) . . . . ?
O3 C21 C22 C23 -15.5(11) . . . . ?
O4 C21 C22 C27 -2.7(10) . . . . ?
O4 C21 C22 C23 166.0(8) . . . . ?
O6 C3 C4 C5 178.5(7) . . . . ?
O6 C3 C2 C1 177.1(7) . . . . ?
N1 C1 C2 C3 2.2(11) . . . . ?
N1 C5 C4 C3 5.4(14) . . . . ?
O7 C12 C13 C12 54.3(3) . . . 2_655 ?
O7 C12 C13 C6 175.2(5) . . . . ?
O7 C12 C13 C6 -67.4(6) . . . 2_655 ?
O7 C9 C8 C7 -177.8(9) . . . . ?
O5 C18 C19 C20 172.4(7) . . . . ?
O5 C18 C17 C16 -167.1(8) . . . . ?
O5 C25 C26 C27 -178.5(7) . . . . ?
O5 C25 C24 C23 172.4(9) . . . . ?
C12 O7 C9 C10 2.6(10) . . . . ?
C12 O7 C9 C8 -175.0(7) . . . . ?
C12 C13 C6 O6 -174.6(5) 2_655 . . . ?
C12 C13 C6 O6 59.5(7) . . . . ?
C21 C22 C27 C26 174.5(6) . . . . ?
C21 C22 C23 C24 177.9(10) . . . . ?
C3 O6 C6 C13 -169.5(5) . . . . ?
C22 C27 C26 C25 -2.0(11) . . . . ?
C22 C23 C24 C25 16.0(17) . . . . ?
C15 C20 C19 C18 -11.9(13) . . . . ?
C15 C16 C17 C18 -2.3(14) . . . . ?
C6 O6 C3 C4 180.0(7) . . . . ?
C6 O6 C3 C2 7.0(10) . . . . ?
C6 C13 C6 O6 -57.1(4) 2_655 . . . ?
C10 C9 C8 C7 4.4(13) . . . . ?
C1 N1 C5 C4 0.9(12) . . . . ?
C9 O7 C12 C13 -179.7(5) . . . . ?
C9 C10 C11 N2 -7.7(12) . . . . ?
C18 O5 C25 C26 128.7(8) . . . . ?
C18 O5 C25 C24 -55.0(12) . . . . ?
C27 C22 C23 C24 -13.3(15) . . . . ?
C5 N1 C1 C2 -4.8(10) . . . . ?
C14 C15 C20 C19 -177.0(7) . . . . ?
C14 C15 C16 C17 -176.0(8) . . . . ?
C25 O5 C18 C19 152.8(9) . . . . ?
C25 O5 C18 C17 -45.1(10) . . . . ?
C20 C15 C14 O1 22.6(11) . . . . ?
C20 C15 C14 O2 -165.1(8) . . . . ?
C20 C15 C16 C17 2.1(14) . . . . ?
C4 C3 C2 C1 4.3(11) . . . . ?
C2 C3 C4 C5 -7.8(12) . . . . ?
C11 N2 C7 C8 -3.7(15) . . . . ?
C11 C10 C9 O7 -177.4(7) . . . . ?
C11 C10 C9 C8 0.2(11) . . . . ?
C26 C25 C24 C23 -11.5(15) . . . . ?
C19 C18 C17 C16 -4.7(13) . . . . ?
C23 C22 C27 C26 5.5(11) . . . . ?
C7 N2 C11 C10 9.3(13) . . . . ?
C16 C15 C14 O1 -159.4(8) . . . . ?
C16 C15 C14 O2 12.9(12) . . . . ?
C16 C15 C20 C19 4.9(12) . . . . ?
C17 C18 C19 C20 11.4(12) . . . . ?
C24 C25 C26 C27 5.3(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_COMPOUND3
_database_code_depnum_ccdc_archive 'CCDC 1404389'
_audit_update_record             
;
2015-11-17 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_audit_creation_date             2015-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H48 Cd2 N4 O16,8(H2O)'
_chemical_formula_sum            'C53 H64 Cd2 N14 O24'
_chemical_formula_weight         1505.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.403
_cell_length_b                   11.125
_cell_length_c                   24.144
_cell_angle_alpha                90
_cell_angle_beta                 98.48
_cell_angle_gamma                90
_cell_volume                     12327.7
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.715
_cell_measurement_theta_min      2.877
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.1378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44145
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.874
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5633
_reflns_number_total             12130
_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.
 
 According to the TGA results, the possible formula should 
 be {[Cd2(TPOM)(oba)2(H2O)4]?(H2O)8}n

PROBLEM:241_ALERT_2_B High Ueq as Compared to Neighbors
 for ..... O8 Check
EXPLAIN:The alert is generated because there is a large
 amount of disorder in the structure. The constraints applied
on the structure might cause this problem.

PROBLEM:430_ALERT_2_B Short Inter D...A Contact O1W .. 
O5 .. 2.78 Ang.
430_ALERT_2_B Short Inter D...A Contact O2W .. O10 .. 
2.67 Ang.
EXPLAIN:It is possible that these D-A..A-D distances are
 an artifact of refinement.

PROBLEM:CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular
 weight as calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    8
           From the CIF: _chemical_formula_weight          1505.99
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   53.00  636.58
           H         1.01   38.00   38.30
           N        14.01    4.00   56.03
           O        16.00   16.00  255.98
           Cd      112.41    2.00  224.82
           Calculated formula weight             1211.72
EXPLAIN:The formula reflects the results of the PLATON squeeze calculation.
Water H-atoms were included in the molecular formula but not in the model.

;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12130
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1021P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O12A-C47A = O13A-C47A = C47A-C48A
 1.4 with sigma of 0.01
 O12B-C47B = O13B-C47B = C47B-C48B
 1.4 with sigma of 0.01
 O12B-C48B = O13B-C48B = C47B-C49B = C47B-C53B
 2.45 with sigma of 0.02
 C51B-O14B
 1.4 with sigma of 0.01
 O14B-C50B = O14B-C52B
 2.4 with sigma of 0.02
 C48B-C49B = C49B-C50B = C50B-C51B = C51B-C52B = C52B-C53B
 1.4 with sigma of 0.02
 C48B-C50B = C49B-C51B = C50B-C52B = C51B-C53B = C52B-C48B = C53B-C49B
 2.4 with sigma of 0.02
 C51A-O14A
 1.4 with sigma of 0.01
 O14A-C50A = O14A-C52A
 2.4 with sigma of 0.02
 O14B-C43B
 2.4 with sigma of 0.02
 C44B-O14B
 1.4 with sigma of 0.01
 O12A-C48A = O13A-C48A = C47A-C49A = C47A-C53A
 2.45 with sigma of 0.02
 C48A-C49A = C49A-C50A = C50A-C51A = C51A-C52A = C52A-C53A
 1.4 with sigma of 0.02
 C48A-C50A = C49A-C51A = C50A-C52A = C51A-C53A = C52A-C48A = C53A-C49A
 2.4 with sigma of 0.02
3. Restrained planarity
 C47A, C48A, O13A, O12A
 with sigma of 0.1
 C47B, C48B, O13B, O12B
 with sigma of 0.1
 C47B, C48B, C49B, C53B
 with sigma of 0.1
 C48B, C49B, C50B, C51B, C52B, C53B
 with sigma of 0.1
 C50B, C51B, C52B, O14B
 with sigma of 0.1
 C50A, C51A, C52A, O14A
 with sigma of 0.1
 C46, C41, C42, O14A
 with sigma of 0.1
 C46, C41, C42, C43B, C44B, O14B
 with sigma of 0.1
 C47A, C48A, C49A, C53A
 with sigma of 0.1
 C48A, C49A, C50A, C51A, C52A, C53A
 with sigma of 0.1
4. Rigid bond restraints
 C47A, O13A, O12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C47B, C48B, C49B, C50B, C51B, C52B, C53B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C47B, O13B, O12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50B, C51B, C52B, O14B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50A, C51A, C52A, O14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46, C41, C42, O14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C46, C41, C42, C43B, C44B, O14B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C47A, C48A, C49A, C50A, C51A, C52A, C53A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C47A \\sim O13A \\sim O12A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C47B \\sim C48B \\sim C49B \\sim C50B \\sim C51B \\sim C52B \\sim C53B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C47B \\sim O13B \\sim O12B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C50B \\sim C51B \\sim C52B \\sim O14B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C50A \\sim C51A \\sim C52A \\sim O14A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C46 \\sim C41 \\sim C42 \\sim O14A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C46 \\sim C41 \\sim C42 \\sim C43B \\sim C44B \\sim O14B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C45A) \\sim Ueq, Uanis(C45B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Others
 Sof(C43B)=Sof(H43B)=Sof(C44B)=Sof(C45B)=Sof(H45B)=Sof(C47B)=Sof(C48B)=
 Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50B)=Sof(C51B)=Sof(C52B)=Sof(H52B)=
 Sof(C53B)=Sof(H53B)=Sof(O14B)=Sof(O13B)=Sof(O12B)=1-FVAR(1)
 Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C47A)=Sof(C48A)=
 Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=
 Sof(C53A)=Sof(H53A)=Sof(O14A)=Sof(O13A)=Sof(O12A)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C18(H18A,H18B), C12(H12A,H12B), C24(H24A,H24B)
7.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C32(H32), C38(H38), C35(H35), C19(H19), C39(H39), C22(H22),
 C29(H29), C20(H20), C16(H16), C31(H31), C36(H36), C10(H10), C5(H5), C17(H17),
 C28(H28), C23(H23), C11(H11), C13(H13), C2(H2), C4(H4), C8(H8), C1(H1), C7(H7),
  C43A(H43A), C45A(H45A), C49A(H49A), C50A(H50A), C52A(H52A), C53A(H53A),
 C43B(H43B), C45B(H45B), C49B(H49B), C50B(H50B), C52B(H52B), C53B(H53B)
;
_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
Cd2 Cd -0.01301(2) 0.66034(6) 0.43905(3) 0.0502(2) Uani 1 1 d . . . . .
Cd1 Cd 0.28189(2) 0.86594(6) 0.42035(3) 0.0599(2) Uani 1 1 d . . . . .
O9 O 0.12927(13) 0.5278(7) 0.2658(3) 0.102(3) Uani 1 1 d . . . . .
O3 O -0.10077(12) 1.2076(6) 0.1107(2) 0.0652(17) Uani 1 1 d . . . . .
O7 O 0.00358(13) 0.4560(6) 0.3353(3) 0.0752(19) Uani 1 1 d . . . . .
C46 C 0.07761(17) 0.7649(9) 0.5751(4) 0.071(3) Uani 1 1 d . U . . .
O2 O -0.12967(11) 0.9296(6) 0.0995(2) 0.0603(16) Uani 1 1 d . . . . .
O11 O 0.01787(12) 0.8302(6) 0.4630(3) 0.0727(19) Uani 1 1 d . . . . .
O1 O -0.15356(13) 1.1092(6) 0.2339(2) 0.0674(17) Uani 1 1 d . . . . .
O10 O 0.02673(11) 0.6648(5) 0.5121(2) 0.0581(16) Uani 1 1 d . . . . .
O4 O -0.08567(13) 1.0078(5) 0.2583(2) 0.0672(17) Uani 1 1 d . . . . .
C41 C 0.06177(16) 0.8256(7) 0.5298(3) 0.054(2) Uani 1 1 d . U . . .
O2W O -0.03682(11) 0.4894(5) 0.4022(2) 0.0578(15) Uani 1 1 d . . . . .
O1W O 0.26149(12) 0.9490(6) 0.4947(3) 0.0739(18) Uani 1 1 d . . . . .
O6 O 0.23715(13) 0.8547(6) 0.3615(3) 0.0759(19) Uani 1 1 d . . . . .
C30 C 0.1540(2) 0.5845(12) 0.2958(5) 0.076(3) Uani 1 1 d . . . . .
N4 N -0.04105(14) 0.7820(7) 0.3762(3) 0.0583(19) Uani 1 1 d . . . . .
C27 C 0.20362(17) 0.6930(8) 0.3487(4) 0.052(2) Uani 1 1 d . . . . .
C14 C -0.09083(19) 1.3162(8) 0.0318(4) 0.069(3) Uani 1 1 d . . . . .
H14 H -0.1103 1.3389 0.0245 0.083 Uiso 1 1 calc R . . . .
C32 C 0.1951(2) 0.5844(10) 0.3645(4) 0.084(3) Uani 1 1 d . . . . .
H32 H 0.2067 0.5450 0.3937 0.101 Uiso 1 1 calc R . . . .
C37 C 0.10384(18) 0.5283(9) 0.2904(4) 0.064(3) Uani 1 1 d . . . . .
C34 C 0.05162(16) 0.5228(8) 0.3303(4) 0.051(2) Uani 1 1 d . . . . .
C38 C 0.10143(19) 0.5887(9) 0.3379(4) 0.077(3) Uani 1 1 d . . . . .
H38 H 0.1172 0.6301 0.3571 0.092 Uiso 1 1 calc R . . . .
C35 C 0.05542(18) 0.4614(8) 0.2823(4) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.0401 0.4167 0.2635 0.070 Uiso 1 1 calc R . . . .
N1 N -0.19726(15) 1.2833(7) 0.3465(3) 0.062(2) Uani 1 1 d . . . . .
C19 C -0.06017(19) 0.7382(8) 0.3339(4) 0.064(3) Uani 1 1 d . . . . .
H19 H -0.0628 0.6554 0.3323 0.077 Uiso 1 1 calc R . . . .
C42 C 0.06948(19) 0.9376(8) 0.5122(4) 0.075(3) Uani 1 1 d . U . . .
N3 N -0.04347(15) 1.3225(6) 0.0062(3) 0.0548(18) Uani 1 1 d . . . . .
O5 O 0.24676(13) 0.6965(6) 0.4158(3) 0.0679(18) Uani 1 1 d . . . . .
C39 C 0.07508(19) 0.5876(10) 0.3571(4) 0.078(3) Uani 1 1 d . . . . .
H39 H 0.0729 0.6315 0.3890 0.093 Uiso 1 1 calc R . . . .
C6 C -0.13102(19) 1.1650(8) 0.2092(4) 0.063(3) Uani 1 1 d . . . . .
H6A H -0.1166 1.1992 0.2380 0.076 Uiso 1 1 calc R . . . .
H6B H -0.1390 1.2291 0.1843 0.076 Uiso 1 1 calc R . . . .
C22 C -0.05289(19) 0.9783(8) 0.3388(4) 0.068(3) Uani 1 1 d . . . . .
H22 H -0.0501 1.0609 0.3419 0.082 Uiso 1 1 calc R . . . .
C9 C -0.14854(18) 0.8713(8) 0.0625(3) 0.054(2) Uani 1 1 d . . . . .
O8 O 0.02108(14) 0.6078(8) 0.3888(3) 0.112(3) Uani 1 1 d . . . . .
C21 C -0.07182(17) 0.9302(9) 0.2956(4) 0.057(2) Uani 1 1 d . . . . .
C29 C 0.1617(2) 0.6928(12) 0.2769(5) 0.091(4) Uani 1 1 d . . . . .
H29 H 0.1508 0.7300 0.2463 0.109 Uiso 1 1 calc R . . . .
C20 C -0.07601(19) 0.8056(8) 0.2931(4) 0.063(3) Uani 1 1 d . . . . .
H20 H -0.0890 0.7703 0.2648 0.076 Uiso 1 1 calc R . . . .
C18 C -0.09073(18) 1.1183(8) 0.1521(4) 0.059(2) Uani 1 1 d . . . . .
H18A H -0.0771 1.1541 0.1818 0.070 Uiso 1 1 calc R . . . .
H18B H -0.0808 1.0543 0.1352 0.070 Uiso 1 1 calc R . . . .
C15 C -0.08108(17) 1.2455(8) 0.0787(4) 0.054(2) Uani 1 1 d . . . . .
C25 C -0.11693(16) 1.0675(8) 0.1760(3) 0.049(2) Uani 1 1 d . . . . .
C16 C -0.05183(18) 1.2180(8) 0.0893(4) 0.066(3) Uani 1 1 d . . . . .
H16 H -0.0442 1.1726 0.1203 0.079 Uiso 1 1 calc R . . . .
C31 C 0.1696(2) 0.5283(11) 0.3391(5) 0.103(4) Uani 1 1 d . . . . .
H31 H 0.1637 0.4547 0.3518 0.124 Uiso 1 1 calc R . . . .
C36 C 0.08114(18) 0.4650(8) 0.2620(4) 0.064(3) Uani 1 1 d . . . . .
H36 H 0.0833 0.4249 0.2290 0.076 Uiso 1 1 calc R . . . .
C10 C -0.13849(18) 0.7787(9) 0.0344(4) 0.070(3) Uani 1 1 d . . . . .
H10 H -0.1190 0.7569 0.0418 0.084 Uiso 1 1 calc R . . . .
C3 C -0.16726(19) 1.1696(9) 0.2692(4) 0.060(2) Uani 1 1 d . . . . .
C12 C -0.14107(16) 1.0239(8) 0.1295(3) 0.054(2) Uani 1 1 d . . . . .
H12A H -0.1577 0.9952 0.1458 0.064 Uiso 1 1 calc R . . . .
H12B H -0.1475 1.0897 0.1043 0.064 Uiso 1 1 calc R . . . .
C5 C -0.1782(2) 1.3402(8) 0.3220(4) 0.064(3) Uani 1 1 d . . . . .
H5 H -0.1745 1.4202 0.3317 0.077 Uiso 1 1 calc R . . . .
C17 C -0.03415(18) 1.2600(9) 0.0523(4) 0.064(3) Uani 1 1 d . . . . .
H17 H -0.0143 1.2435 0.0602 0.077 Uiso 1 1 calc R . . . .
C28 C 0.1867(2) 0.7457(9) 0.3054(5) 0.082(3) Uani 1 1 d . . . . .
H28 H 0.1919 0.8215 0.2941 0.098 Uiso 1 1 calc R . . . .
C23 C -0.03806(19) 0.9004(9) 0.3777(4) 0.065(3) Uani 1 1 d . . . . .
H23 H -0.0251 0.9334 0.4068 0.078 Uiso 1 1 calc R . . . .
C24 C -0.10603(18) 0.9632(8) 0.2129(3) 0.058(2) Uani 1 1 d . . . . .
H24A H -0.1222 0.9243 0.2270 0.070 Uiso 1 1 calc R . . . .
H24B H -0.0967 0.9046 0.1916 0.070 Uiso 1 1 calc R . . . .
C40 C 0.03319(17) 0.7709(8) 0.4991(4) 0.053(2) Uani 1 1 d . . . . .
N2 N -0.18553(15) 0.7400(7) -0.0162(3) 0.062(2) Uani 1 1 d . . . . .
C11 C -0.15702(19) 0.7171(9) -0.0049(4) 0.073(3) Uani 1 1 d . . . . .
H11 H -0.1494 0.6562 -0.0248 0.088 Uiso 1 1 calc R . . . .
C13 C -0.07243(19) 1.3515(9) -0.0025(4) 0.072(3) Uani 1 1 d . . . . .
H13 H -0.0796 1.3977 -0.0336 0.086 Uiso 1 1 calc R . . . .
C33 C 0.02284(18) 0.5274(10) 0.3532(4) 0.064(3) Uani 1 1 d . . . . .
C2 C -0.1878(2) 1.1092(9) 0.2939(4) 0.079(3) Uani 1 1 d . . . . .
H2 H -0.1919 1.0289 0.2855 0.094 Uiso 1 1 calc R . . . .
C4 C -0.16284(18) 1.2900(9) 0.2818(4) 0.059(2) Uani 1 1 d . . . . .
H4 H -0.1501 1.3361 0.2642 0.071 Uiso 1 1 calc R . . . .
C8 C -0.17788(17) 0.8981(8) 0.0511(3) 0.056(2) Uani 1 1 d . . . . .
H8 H -0.1858 0.9603 0.0697 0.067 Uiso 1 1 calc R . . . .
C1 C -0.2022(2) 1.1697(10) 0.3312(5) 0.082(3) Uani 1 1 d . . . . .
H1 H -0.2163 1.1280 0.3469 0.098 Uiso 1 1 calc R . . . .
C7 C -0.19497(18) 0.8310(9) 0.0118(4) 0.062(3) Uani 1 1 d . . . . .
H7 H -0.2146 0.8505 0.0041 0.074 Uiso 1 1 calc R . . . .
C26 C 0.23061(19) 0.7509(10) 0.3773(4) 0.062(3) Uani 1 1 d . . . . .
C43A C 0.0991(9) 0.972(4) 0.5351(18) 0.067(11) Uani 0.424(10) 1 d . . P A 1
H43A H 0.1072 1.0397 0.5206 0.080 Uiso 0.424(10) 1 calc R . P A 1
C44A C 0.1150(6) 0.909(3) 0.5770(15) 0.067(11) Uani 0.424(10) 1 d . . P A 1
C45A C 0.1061(5) 0.802(2) 0.5928(10) 0.041(6) Uani 0.424(10) 1 d . U P A 1
H45A H 0.1190 0.7520 0.6154 0.049 Uiso 0.424(10) 1 calc R . P A 1
C47A C 0.1865(3) 1.4002(12) 0.5902(7) 0.079(7) Uani 0.424(10) 1 d D U P A 1
C48A C 0.1754(4) 1.2836(13) 0.5942(8) 0.068(7) Uani 0.424(10) 1 d D U P A 1
C49A C 0.1476(4) 1.2686(15) 0.6064(9) 0.066(6) Uani 0.424(10) 1 d D U P A 1
H49A H 0.1365 1.3351 0.6135 0.080 Uiso 0.424(10) 1 calc R . P A 1
C50A C 0.1361(4) 1.1546(15) 0.6080(10) 0.067(6) Uani 0.424(10) 1 d D U P A 1
H50A H 0.1172 1.1439 0.6157 0.080 Uiso 0.424(10) 1 calc R . P A 1
C51A C 0.1528(4) 1.0562(13) 0.5980(8) 0.067(7) Uani 0.424(10) 1 d D U P A 1
C52A C 0.1805(4) 1.0704(14) 0.5840(10) 0.075(6) Uani 0.424(10) 1 d D U P A 1
H52A H 0.1910 1.0039 0.5749 0.090 Uiso 0.424(10) 1 calc R . P A 1
C53A C 0.1922(4) 1.1836(14) 0.5838(10) 0.074(6) Uani 0.424(10) 1 d D U P A 1
H53A H 0.2112 1.1939 0.5768 0.089 Uiso 0.424(10) 1 calc R . P A 1
O14A O 0.1423(4) 0.9405(13) 0.6039(9) 0.097(7) Uani 0.424(10) 1 d D U P A 1
O13A O 0.2154(4) 1.4240(16) 0.5956(9) 0.102(7) Uani 0.424(10) 1 d D U P A 1
O12A O 0.1697(4) 1.4994(12) 0.5782(9) 0.114(8) Uani 0.424(10) 1 d D U P A 1
C43B C 0.0909(6) 1.003(4) 0.5471(11) 0.078(9) Uani 0.576(10) 1 d D U P A 2
H43B H 0.0949 1.0832 0.5398 0.094 Uiso 0.576(10) 1 calc R . P A 2
C44B C 0.1054(4) 0.944(3) 0.5920(10) 0.067(7) Uani 0.576(10) 1 d D U P A 2
C45B C 0.0988(4) 0.8324(18) 0.6089(8) 0.051(5) Uani 0.576(10) 1 d . U P A 2
H45B H 0.1082 0.8010 0.6424 0.061 Uiso 0.576(10) 1 calc R . P A 2
C47B C 0.1929(3) 1.3762(10) 0.5583(5) 0.076(5) Uani 0.576(10) 1 d D U P A 2
C48B C 0.1756(3) 1.2799(12) 0.5742(6) 0.066(5) Uani 0.576(10) 1 d D U P A 2
C49B C 0.1580(4) 1.3006(13) 0.6148(7) 0.092(7) Uani 0.576(10) 1 d D U P A 2
H49B H 0.1572 1.3765 0.6307 0.110 Uiso 0.576(10) 1 calc R . P A 2
C50B C 0.1414(4) 1.2073(13) 0.6314(8) 0.093(7) Uani 0.576(10) 1 d D U P A 2
H50B H 0.1292 1.2203 0.6581 0.112 Uiso 0.576(10) 1 calc R . P A 2
C51B C 0.1432(3) 1.0953(13) 0.6081(7) 0.076(6) Uani 0.576(10) 1 d D U P A 2
C52B C 0.1602(4) 1.0743(13) 0.5670(8) 0.095(7) Uani 0.576(10) 1 d D U P A 2
H52B H 0.1609 0.9984 0.5510 0.114 Uiso 0.576(10) 1 calc R . P A 2
C53B C 0.1764(4) 1.1685(13) 0.5497(8) 0.096(6) Uani 0.576(10) 1 d D U P A 2
H53B H 0.1878 1.1563 0.5216 0.115 Uiso 0.576(10) 1 calc R . P A 2
O14B O 0.1280(3) 0.9998(12) 0.6274(5) 0.094(5) Uani 0.576(10) 1 d D U P A 2
O13B O 0.1944(3) 1.4779(10) 0.5886(6) 0.076(4) Uani 0.576(10) 1 d D U P A 2
O12B O 0.2077(3) 1.3661(11) 0.5132(6) 0.128(7) Uani 0.576(10) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 O11 2.391(6) . ?
Cd2 O10 2.357(5) . ?
Cd2 O2W 2.311(5) . ?
Cd2 N4 2.290(7) . ?
Cd2 N3 2.310(7) 6_576 ?
Cd2 O8 2.210(7) . ?
Cd2 C40 2.701(8) . ?
Cd1 O1W 2.340(6) . ?
Cd1 O6 2.340(6) . ?
Cd1 N1 2.338(7) 3_545 ?
Cd1 O5 2.484(6) . ?
Cd1 N2 2.310(7) 8_566 ?
Cd1 C26 2.766(9) . ?
Cd1 O13A 2.375(17) 7_576 ?
Cd1 O13B 2.084(11) 7_576 ?
O9 C30 1.412(11) . ?
O9 C37 1.397(10) . ?
O3 C18 1.438(9) . ?
O3 C15 1.347(9) . ?
O7 C33 1.227(10) . ?
C46 C41 1.398(11) . ?
C46 C45A 1.39(2) . ?
C46 C45B 1.399(19) . ?
O2 C9 1.325(9) . ?
O2 C12 1.420(9) . ?
O11 C40 1.232(10) . ?
O1 C6 1.421(9) . ?
O1 C3 1.320(10) . ?
O10 C40 1.269(9) . ?
O4 C21 1.340(9) . ?
O4 C24 1.427(9) . ?
C41 C42 1.381(11) . ?
C41 C40 1.546(10) . ?
O6 C26 1.267(11) . ?
C30 C29 1.355(15) . ?
C30 C31 1.335(14) . ?
N4 C19 1.342(10) . ?
N4 C23 1.324(10) . ?
C27 C32 1.344(12) . ?
C27 C28 1.345(12) . ?
C27 C26 1.485(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.399(11) . ?
C14 C13 1.334(11) . ?
C32 H32 0.9300 . ?
C32 C31 1.397(12) . ?
C37 C38 1.347(12) . ?
C37 C36 1.365(11) . ?
C34 C35 1.380(11) . ?
C34 C39 1.383(11) . ?
C34 C33 1.519(12) . ?
C38 H38 0.9300 . ?
C38 C39 1.370(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.357(11) . ?
N1 Cd1 2.338(7) 3_455 ?
N1 C5 1.300(11) . ?
N1 C1 1.327(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(11) . ?
C42 C43A 1.45(4) . ?
C42 C43B 1.41(3) . ?
N3 Cd2 2.310(7) 6_575 ?
N3 C17 1.331(10) . ?
N3 C13 1.368(10) . ?
O5 C26 1.260(11) . ?
C39 H39 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C25 1.549(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.370(11) . ?
C22 C23 1.384(11) . ?
C9 C10 1.354(11) . ?
C9 C8 1.381(10) . ?
O8 C33 1.251(10) . ?
C21 C20 1.400(12) . ?
C29 H29 0.9300 . ?
C29 C28 1.388(13) . ?
C20 H20 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C25 1.529(10) . ?
C15 C16 1.378(10) . ?
C25 C12 1.543(10) . ?
C25 C24 1.504(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(11) . ?
C31 H31 0.9300 . ?
C36 H36 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.367(12) . ?
C3 C2 1.371(12) . ?
C3 C4 1.383(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.402(12) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N2 Cd1 2.310(7) 8_465 ?
N2 C11 1.335(10) . ?
N2 C7 1.327(10) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.374(13) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.366(11) . ?
C1 H1 0.9300 . ?
C7 H7 0.9300 . ?
C43A H43A 0.9300 . ?
C43A C44A 1.36(5) . ?
C44A C45A 1.34(4) . ?
C44A O14A 1.38(2) . ?
C45A H45A 0.9300 . ?
C47A C48A 1.404(9) . ?
C47A O13A 1.351(9) . ?
C47A O12A 1.358(9) . ?
C48A C49A 1.379(16) . ?
C48A C53A 1.40(2) . ?
C49A H49A 0.9300 . ?
C49A C50A 1.378(14) . ?
C50A H50A 0.9300 . ?
C50A C51A 1.381(15) . ?
C51A C52A 1.385(15) . ?
C51A O14A 1.392(9) . ?
C52A H52A 0.9300 . ?
C52A C53A 1.372(14) . ?
C53A H53A 0.9300 . ?
O13A Cd1 2.375(17) 7_576 ?
C43B H43B 0.9300 . ?
C43B C44B 1.36(4) . ?
C44B C45B 1.36(4) . ?
C44B O14B 1.398(10) . ?
C45B H45B 0.9300 . ?
C47B C48B 1.423(8) . ?
C47B O13B 1.344(9) . ?
C47B O12B 1.374(9) . ?
C48B C49B 1.385(14) . ?
C48B C53B 1.377(17) . ?
C49B H49B 0.9300 . ?
C49B C50B 1.385(13) . ?
C50B H50B 0.9300 . ?
C50B C51B 1.375(14) . ?
C51B C52B 1.377(14) . ?
C51B O14B 1.391(9) . ?
C52B H52B 0.9300 . ?
C52B C53B 1.388(13) . ?
C53B H53B 0.9300 . ?
O13B Cd1 2.084(11) 7_576 ?

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
O11 Cd2 C40 27.1(2) . . ?
O10 Cd2 O11 55.07(19) . . ?
O10 Cd2 C40 28.0(2) . . ?
O2W Cd2 O11 168.4(2) . . ?
O2W Cd2 O10 125.59(19) . . ?
O2W Cd2 N3 91.7(2) . 6_576 ?
O2W Cd2 C40 151.4(2) . . ?
N4 Cd2 O11 87.4(2) . . ?
N4 Cd2 O10 142.1(2) . . ?
N4 Cd2 O2W 92.2(2) . . ?
N4 Cd2 N3 94.0(2) . 6_576 ?
N4 Cd2 C40 114.5(3) . . ?
N3 Cd2 O11 99.9(2) 6_576 . ?
N3 Cd2 O10 88.0(2) 6_576 . ?
N3 Cd2 C40 96.0(3) 6_576 . ?
O8 Cd2 O11 83.7(2) . . ?
O8 Cd2 O10 82.7(2) . . ?
O8 Cd2 O2W 84.9(2) . . ?
O8 Cd2 N4 100.1(3) . . ?
O8 Cd2 N3 165.7(3) . 6_576 ?
O8 Cd2 C40 80.8(2) . . ?
O1W Cd1 N1 179.4(2) . 3_545 ?
O1W Cd1 O5 89.8(2) . . ?
O1W Cd1 C26 92.7(2) . . ?
O6 Cd1 O1W 93.7(2) . . ?
O6 Cd1 N1 86.9(2) . 3_545 ?
O6 Cd1 O5 54.2(2) . . ?
O6 Cd1 N2 144.1(3) . 8_566 ?
O6 Cd1 C26 27.1(2) . . ?
N1 Cd1 O5 90.6(2) 3_545 . ?
N1 Cd1 C26 87.8(3) 3_545 . ?
O5 Cd1 C26 27.1(2) . . ?
N2 Cd1 O1W 89.6(2) 8_566 . ?
N2 Cd1 N1 90.0(3) 8_566 3_545 ?
N2 Cd1 O5 90.2(2) 8_566 . ?
N2 Cd1 C26 117.1(3) 8_566 . ?
O13A Cd1 O1W 76.9(5) 7_576 . ?
O13A Cd1 O6 91.0(5) 7_576 . ?
O13A Cd1 N1 103.0(5) 7_576 3_545 ?
O13A Cd1 O5 142.2(4) 7_576 . ?
O13A Cd1 N2 124.4(5) 7_576 8_566 ?
O13A Cd1 C26 117.2(5) 7_576 . ?
O13B Cd1 O1W 91.7(4) 7_576 . ?
O13B Cd1 O6 114.6(4) 7_576 . ?
O13B Cd1 N1 88.0(4) 7_576 3_545 ?
O13B Cd1 O5 168.8(4) 7_576 . ?
O13B Cd1 N2 101.0(4) 7_576 8_566 ?
O13B Cd1 C26 141.7(5) 7_576 . ?
C37 O9 C30 117.0(7) . . ?
C15 O3 C18 115.9(6) . . ?
C41 C46 C45B 116.1(11) . . ?
C45A C46 C41 117.7(12) . . ?
C9 O2 C12 116.5(6) . . ?
C40 O11 Cd2 90.6(5) . . ?
C3 O1 C6 120.2(7) . . ?
C40 O10 Cd2 91.2(5) . . ?
C21 O4 C24 119.3(7) . . ?
C46 C41 C40 120.0(8) . . ?
C42 C41 C46 123.1(8) . . ?
C42 C41 C40 116.8(8) . . ?
C26 O6 Cd1 95.5(6) . . ?
C29 C30 O9 117.3(11) . . ?
C31 C30 O9 119.8(12) . . ?
C31 C30 C29 122.8(10) . . ?
C19 N4 Cd2 122.5(6) . . ?
C23 N4 Cd2 121.5(6) . . ?
C23 N4 C19 115.9(8) . . ?
C32 C27 C28 116.7(9) . . ?
C32 C27 C26 121.4(9) . . ?
C28 C27 C26 121.9(9) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(8) . . ?
C27 C32 H32 118.6 . . ?
C27 C32 C31 122.8(10) . . ?
C31 C32 H32 118.6 . . ?
C38 C37 O9 123.0(8) . . ?
C36 C37 O9 115.0(8) . . ?
C36 C37 C38 122.0(9) . . ?
C35 C34 C39 117.5(8) . . ?
C35 C34 C33 123.4(8) . . ?
C39 C34 C33 119.1(8) . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.3(9) . . ?
C39 C38 H38 120.9 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(8) . . ?
C36 C35 H35 119.4 . . ?
C5 N1 Cd1 122.8(6) . 3_455 ?
C5 N1 C1 115.9(8) . . ?
C1 N1 Cd1 120.9(6) . 3_455 ?
N4 C19 H19 117.4 . . ?
N4 C19 C20 125.1(9) . . ?
C20 C19 H19 117.4 . . ?
C41 C42 C43A 113(2) . . ?
C41 C42 C43B 118.5(18) . . ?
C17 N3 Cd2 118.3(6) . 6_575 ?
C17 N3 C13 116.2(7) . . ?
C13 N3 Cd2 124.2(6) . 6_575 ?
C26 O5 Cd1 89.0(6) . . ?
C34 C39 H39 119.1 . . ?
C38 C39 C34 121.8(9) . . ?
C38 C39 H39 119.1 . . ?
O1 C6 H6A 110.2 . . ?
O1 C6 H6B 110.2 . . ?
O1 C6 C25 107.7(7) . . ?
H6A C6 H6B 108.5 . . ?
C25 C6 H6A 110.2 . . ?
C25 C6 H6B 110.2 . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.1(9) . . ?
C23 C22 H22 120.9 . . ?
O2 C9 C8 124.2(8) . . ?
C10 C9 O2 117.9(8) . . ?
C10 C9 C8 117.8(8) . . ?
C33 O8 Cd2 133.7(6) . . ?
O4 C21 C22 116.8(9) . . ?
O4 C21 C20 124.0(8) . . ?
C22 C21 C20 119.2(8) . . ?
C30 C29 H29 121.6 . . ?
C30 C29 C28 116.9(11) . . ?
C28 C29 H29 121.6 . . ?
C19 C20 C21 117.2(8) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 H20 121.4 . . ?
O3 C18 H18A 109.9 . . ?
O3 C18 H18B 109.9 . . ?
O3 C18 C25 108.9(6) . . ?
H18A C18 H18B 108.3 . . ?
C25 C18 H18A 109.9 . . ?
C25 C18 H18B 109.9 . . ?
O3 C15 C14 118.3(7) . . ?
O3 C15 C16 123.9(8) . . ?
C14 C15 C16 117.8(8) . . ?
C18 C25 C6 110.9(7) . . ?
C18 C25 C12 111.9(7) . . ?
C18 C25 C24 107.0(7) . . ?
C12 C25 C6 106.3(7) . . ?
C24 C25 C6 111.4(7) . . ?
C24 C25 C12 109.4(7) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(8) . . ?
C17 C16 H16 121.0 . . ?
C30 C31 C32 117.4(11) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 H31 121.3 . . ?
C37 C36 C35 119.2(9) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(8) . . ?
C11 C10 H10 120.0 . . ?
O1 C3 C2 117.6(9) . . ?
O1 C3 C4 124.4(9) . . ?
C2 C3 C4 118.0(9) . . ?
O2 C12 C25 108.6(6) . . ?
O2 C12 H12A 110.0 . . ?
O2 C12 H12B 110.0 . . ?
C25 C12 H12A 110.0 . . ?
C25 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N1 C5 H5 117.6 . . ?
N1 C5 C4 124.9(9) . . ?
C4 C5 H5 117.6 . . ?
N3 C17 C16 124.6(8) . . ?
N3 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C27 C28 H28 118.3 . . ?
C29 C28 C27 123.4(10) . . ?
C29 C28 H28 118.3 . . ?
N4 C23 C22 124.4(8) . . ?
N4 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
O4 C24 C25 108.2(7) . . ?
O4 C24 H24A 110.1 . . ?
O4 C24 H24B 110.0 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O11 C40 Cd2 62.3(4) . . ?
O11 C40 O10 122.8(8) . . ?
O11 C40 C41 119.6(8) . . ?
O10 C40 Cd2 60.8(4) . . ?
O10 C40 C41 117.7(8) . . ?
C41 C40 Cd2 173.7(6) . . ?
C11 N2 Cd1 124.7(6) . 8_465 ?
C7 N2 Cd1 119.6(6) . 8_465 ?
C7 N2 C11 115.7(8) . . ?
C10 C11 H11 118.4 . . ?
N2 C11 C10 123.3(9) . . ?
N2 C11 H11 118.4 . . ?
C14 C13 N3 122.7(8) . . ?
C14 C13 H13 118.7 . . ?
N3 C13 H13 118.7 . . ?
O7 C33 C34 118.9(9) . . ?
O7 C33 O8 126.0(9) . . ?
O8 C33 C34 115.1(8) . . ?
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.7(9) . . ?
C1 C2 H2 120.6 . . ?
C3 C4 C5 117.6(8) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C9 C8 H8 120.8 . . ?
C9 C8 C7 118.3(8) . . ?
C7 C8 H8 120.8 . . ?
N1 C1 C2 124.7(9) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
N2 C7 C8 124.7(8) . . ?
N2 C7 H7 117.6 . . ?
C8 C7 H7 117.6 . . ?
O6 C26 Cd1 57.3(5) . . ?
O6 C26 C27 118.6(10) . . ?
C27 C26 Cd1 174.4(7) . . ?
O5 C26 Cd1 63.9(5) . . ?
O5 C26 O6 121.1(9) . . ?
O5 C26 C27 120.3(10) . . ?
C42 C43A H43A 119.1 . . ?
C44A C43A C42 122(4) . . ?
C44A C43A H43A 119.2 . . ?
C43A C44A O14A 126(4) . . ?
C45A C44A C43A 121(3) . . ?
C45A C44A O14A 113(3) . . ?
C46 C45A H45A 120.1 . . ?
C44A C45A C46 120(2) . . ?
C44A C45A H45A 120.1 . . ?
C48A C47A O12A 124.0(13) . . ?
O13A C47A C48A 122.8(12) . . ?
O13A C47A O12A 113.1(15) . . ?
C49A C48A C47A 119.5(13) . . ?
C49A C48A C53A 120.3(10) . . ?
C53A C48A C47A 120.2(13) . . ?
C48A C49A H49A 120.2 . . ?
C50A C49A C48A 119.7(13) . . ?
C50A C49A H49A 120.1 . . ?
C49A C50A H50A 120.1 . . ?
C51A C50A C49A 119.7(13) . . ?
C51A C50A H50A 120.1 . . ?
C50A C51A C52A 121.1(10) . . ?
C50A C51A O14A 120.1(13) . . ?
C52A C51A O14A 118.8(13) . . ?
C51A C52A H52A 120.4 . . ?
C51A C52A C53A 119.2(13) . . ?
C53A C52A H52A 120.4 . . ?
C48A C53A H53A 120.0 . . ?
C52A C53A C48A 119.9(13) . . ?
C52A C53A H53A 120.1 . . ?
C51A O14A C44A 120(2) . . ?
C47A O13A Cd1 104.6(12) . 7_576 ?
C42 C43B H43B 121.7 . . ?
C44B C43B C42 117(3) . . ?
C44B C43B H43B 121.7 . . ?
C43B C44B C45B 125(2) . . ?
C43B C44B O14B 121(3) . . ?
O14B C44B C45B 114(2) . . ?
C46 C45B C44B 119.2(16) . . ?
C46 C45B H45B 120.4 . . ?
C44B C45B H45B 120.4 . . ?
O13B C47B C48B 118.3(10) . . ?
O13B C47B O12B 120.5(10) . . ?
O12B C47B C48B 121.2(10) . . ?
C49B C48B C47B 118.7(11) . . ?
C53B C48B C47B 120.7(11) . . ?
C53B C48B C49B 120.6(9) . . ?
C48B C49B H49B 120.3 . . ?
C48B C49B C50B 119.4(12) . . ?
C50B C49B H49B 120.3 . . ?
C49B C50B H50B 120.3 . . ?
C51B C50B C49B 119.4(11) . . ?
C51B C50B H50B 120.3 . . ?
C50B C51B C52B 121.6(10) . . ?
C50B C51B O14B 119.4(12) . . ?
C52B C51B O14B 119.0(12) . . ?
C51B C52B H52B 120.6 . . ?
C51B C52B C53B 118.8(12) . . ?
C53B C52B H52B 120.6 . . ?
C48B C53B C52B 120.1(11) . . ?
C48B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C51B O14B C44B 120.5(18) . . ?
C47B O13B Cd1 129.2(9) . 7_576 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd2 O11 C40 O10 -6.2(9) . . . . ?
Cd2 O11 C40 C41 173.1(7) . . . . ?
Cd2 O10 C40 O11 6.3(9) . . . . ?
Cd2 O10 C40 C41 -173.0(6) . . . . ?
Cd2 N4 C19 C20 -175.4(7) . . . . ?
Cd2 N4 C23 C22 175.5(7) . . . . ?
Cd2 N3 C17 C16 -163.9(8) 6_575 . . . ?
Cd2 N3 C13 C14 164.5(8) 6_575 . . . ?
Cd2 O8 C33 O7 3.3(18) . . . . ?
Cd2 O8 C33 C34 -178.1(7) . . . . ?
Cd1 O6 C26 C27 -175.5(7) . . . . ?
Cd1 O6 C26 O5 3.4(9) . . . . ?
Cd1 N1 C5 C4 172.8(7) 3_455 . . . ?
Cd1 N1 C1 C2 -170.6(9) 3_455 . . . ?
Cd1 O5 C26 O6 -3.2(9) . . . . ?
Cd1 O5 C26 C27 175.7(7) . . . . ?
Cd1 N2 C11 C10 -177.5(8) 8_465 . . . ?
Cd1 N2 C7 C8 178.4(7) 8_465 . . . ?
O9 C30 C29 C28 -177.7(9) . . . . ?
O9 C30 C31 C32 175.2(9) . . . . ?
O9 C37 C38 C39 177.1(10) . . . . ?
O9 C37 C36 C35 -179.3(9) . . . . ?
O3 C18 C25 C6 -66.1(9) . . . . ?
O3 C18 C25 C12 52.4(10) . . . . ?
O3 C18 C25 C24 172.2(7) . . . . ?
O3 C15 C16 C17 178.3(8) . . . . ?
C46 C41 C42 C43A 15(2) . . . . ?
C46 C41 C42 C43B -12.0(15) . . . . ?
C46 C41 C40 O11 172.7(8) . . . . ?
C46 C41 C40 O10 -8.0(11) . . . . ?
O2 C9 C10 C11 -178.9(9) . . . . ?
O2 C9 C8 C7 179.9(8) . . . . ?
O1 C6 C25 C18 -175.3(6) . . . . ?
O1 C6 C25 C12 62.8(8) . . . . ?
O1 C6 C25 C24 -56.3(9) . . . . ?
O1 C3 C2 C1 179.3(9) . . . . ?
O1 C3 C4 C5 -177.4(8) . . . . ?
O4 C21 C20 C19 179.6(8) . . . . ?
C41 C46 C45A C44A 17(3) . . . . ?
C41 C46 C45B C44B -9(2) . . . . ?
C41 C42 C43A C44A -11(4) . . . . ?
C41 C42 C43B C44B 9(3) . . . . ?
C30 O9 C37 C38 6.1(16) . . . . ?
C30 O9 C37 C36 -175.4(10) . . . . ?
C30 C29 C28 C27 2.5(17) . . . . ?
N4 C19 C20 C21 0.3(15) . . . . ?
C27 C32 C31 C30 2.8(18) . . . . ?
C14 C15 C16 C17 -1.3(14) . . . . ?
C32 C27 C28 C29 -1.1(16) . . . . ?
C32 C27 C26 O6 -178.1(9) . . . . ?
C32 C27 C26 O5 3.0(14) . . . . ?
C37 O9 C30 C29 -105.6(11) . . . . ?
C37 O9 C30 C31 77.8(13) . . . . ?
C37 C38 C39 C34 2.5(16) . . . . ?
C34 C35 C36 C37 1.6(14) . . . . ?
C38 C37 C36 C35 -0.8(16) . . . . ?
C35 C34 C39 C38 -1.7(15) . . . . ?
C35 C34 C33 O7 14.6(14) . . . . ?
C35 C34 C33 O8 -164.1(9) . . . . ?
N1 C5 C4 C3 -3.1(14) . . . . ?
C19 N4 C23 C22 -0.7(14) . . . . ?
C42 C41 C40 O11 -3.9(11) . . . . ?
C42 C41 C40 O10 175.5(7) . . . . ?
C42 C43A C44A C45A 11(5) . . . . ?
C42 C43A C44A O14A -175(3) . . . . ?
C42 C43B C44B C45B -7(4) . . . . ?
C42 C43B C44B O14B 176.6(19) . . . . ?
C39 C34 C35 C36 -0.4(13) . . . . ?
C39 C34 C33 O7 -168.5(9) . . . . ?
C39 C34 C33 O8 12.8(13) . . . . ?
C6 O1 C3 C2 -176.7(8) . . . . ?
C6 O1 C3 C4 5.0(13) . . . . ?
C6 C25 C12 O2 -177.0(6) . . . . ?
C6 C25 C24 O4 -57.6(9) . . . . ?
C22 C21 C20 C19 -1.5(13) . . . . ?
C9 O2 C12 C25 171.8(7) . . . . ?
C9 C10 C11 N2 -2.8(17) . . . . ?
C9 C8 C7 N2 0.8(15) . . . . ?
C21 O4 C24 C25 -176.8(7) . . . . ?
C21 C22 C23 N4 -0.5(15) . . . . ?
C29 C30 C31 C32 -1.3(18) . . . . ?
C18 O3 C15 C14 169.3(8) . . . . ?
C18 O3 C15 C16 -10.3(13) . . . . ?
C18 C25 C12 O2 61.8(9) . . . . ?
C18 C25 C24 O4 63.7(9) . . . . ?
C15 O3 C18 C25 -168.7(7) . . . . ?
C15 C14 C13 N3 -0.7(16) . . . . ?
C15 C16 C17 N3 -2.0(15) . . . . ?
C31 C30 C29 C28 -1.2(17) . . . . ?
C36 C37 C38 C39 -1.2(16) . . . . ?
C10 C9 C8 C7 -0.8(13) . . . . ?
C3 O1 C6 C25 173.3(7) . . . . ?
C3 C2 C1 N1 -1.5(17) . . . . ?
C12 O2 C9 C10 -178.2(8) . . . . ?
C12 O2 C9 C8 1.2(12) . . . . ?
C12 C25 C24 O4 -174.9(7) . . . . ?
C5 N1 C1 C2 2.9(16) . . . . ?
C17 N3 C13 C14 -2.3(14) . . . . ?
C28 C27 C32 C31 -1.6(16) . . . . ?
C28 C27 C26 O6 2.4(13) . . . . ?
C28 C27 C26 O5 -176.5(9) . . . . ?
C23 N4 C19 C20 0.8(14) . . . . ?
C23 C22 C21 O4 -179.4(8) . . . . ?
C23 C22 C21 C20 1.6(14) . . . . ?
C24 O4 C21 C22 -179.0(8) . . . . ?
C24 O4 C21 C20 0.0(13) . . . . ?
C24 C25 C12 O2 -56.6(9) . . . . ?
C40 C41 C42 C43A -168.5(19) . . . . ?
C40 C41 C42 C43B 164.5(15) . . . . ?
C11 N2 C7 C8 -1.6(14) . . . . ?
C13 C14 C15 O3 -177.0(9) . . . . ?
C13 C14 C15 C16 2.6(15) . . . . ?
C13 N3 C17 C16 3.8(14) . . . . ?
C33 C34 C35 C36 176.6(9) . . . . ?
C33 C34 C39 C38 -178.8(9) . . . . ?
C2 C3 C4 C5 4.3(13) . . . . ?
C4 C3 C2 C1 -2.3(15) . . . . ?
C8 C9 C10 C11 1.8(15) . . . . ?
C1 N1 C5 C4 -0.5(14) . . . . ?
C7 N2 C11 C10 2.6(15) . . . . ?
C26 C27 C32 C31 178.9(10) . . . . ?
C26 C27 C28 C29 178.4(9) . . . . ?
C43A C44A C45A C46 -14(5) . . . . ?
C43A C44A O14A C51A 15(5) . . . . ?
C45A C46 C41 C42 -18.6(14) . . . . ?
C45A C46 C41 C40 165.1(13) . . . . ?
C45A C44A O14A C51A -171(2) . . . . ?
C47A C48A C49A C50A 177.2(17) . . . . ?
C47A C48A C53A C52A -176(2) . . . . ?
C48A C47A O13A Cd1 177.1(12) . . . 7_576 ?
C48A C49A C50A C51A 0.8(17) . . . . ?
C49A C48A C53A C52A 2(3) . . . . ?
C49A C50A C51A C52A -3(2) . . . . ?
C49A C50A C51A O14A 174.8(17) . . . . ?
C50A C51A C52A C53A 4(3) . . . . ?
C50A C51A O14A C44A 52(3) . . . . ?
C51A C52A C53A C48A -4(3) . . . . ?
C52A C51A O14A C44A -131(3) . . . . ?
C53A C48A C49A C50A -0.5(16) . . . . ?
O14A C44A C45A C46 171(2) . . . . ?
O14A C51A C52A C53A -173(2) . . . . ?
O13A C47A C48A C49A 159.1(18) . . . . ?
O13A C47A C48A C53A -23(2) . . . . ?
O12A C47A C48A C49A -24(2) . . . . ?
O12A C47A C48A C53A 154(2) . . . . ?
O12A C47A O13A Cd1 -0.1(17) . . . 7_576 ?
C43B C44B C45B C46 7(4) . . . . ?
C43B C44B O14B C51B -23(3) . . . . ?
C45B C46 C41 C42 11.6(12) . . . . ?
C45B C46 C41 C40 -164.7(11) . . . . ?
C45B C44B O14B C51B 160.1(17) . . . . ?
C47B C48B C49B C50B -178.9(15) . . . . ?
C47B C48B C53B C52B 177.8(18) . . . . ?
C48B C47B O13B Cd1 178.0(11) . . . 7_576 ?
C48B C49B C50B C51B 1.2(16) . . . . ?
C49B C48B C53B C52B -2(2) . . . . ?
C49B C50B C51B C52B -3(2) . . . . ?
C49B C50B C51B O14B 176.0(15) . . . . ?
C50B C51B C52B C53B 1(3) . . . . ?
C50B C51B O14B C44B 115(2) . . . . ?
C51B C52B C53B C48B 1(3) . . . . ?
C52B C51B O14B C44B -66(2) . . . . ?
C53B C48B C49B C50B 1.2(15) . . . . ?
O14B C44B C45B C46 -176.3(15) . . . . ?
O14B C51B C52B C53B -177.1(18) . . . . ?
O13B C47B C48B C49B 9.1(18) . . . . ?
O13B C47B C48B C53B -171.0(17) . . . . ?
O12B C47B C48B C49B -171.0(14) . . . . ?
O12B C47B C48B C53B 9(2) . . . . ?
O12B C47B O13B Cd1 -2(2) . . . 7_576 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
