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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mm
_database_code_depnum_ccdc_archive 'CCDC 1052456'
_audit_update_record             
;
2015-12-29 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H106 Cd2 N28 O39'
_chemical_formula_weight         2284.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   18.185(4)
_cell_length_b                   28.670(6)
_cell_length_c                   20.572(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.003(7)
_cell_angle_gamma                90
_cell_volume                     10200(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    26311
_cell_measurement_theta_min      1.761
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             4712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            26311
_diffrn_reflns_av_unetI/netI     0.1627
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.761
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8963
_reflns_number_gt                4147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 N2-C18 = N2-C19
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 ∼ C2 ∼ C3 ∼ C4 ∼ C5 ∼ C6 ∼ C7 ∼ C8 ∼ C9
∼ C10 ∼ C11 ∼ C12 ∼ C13 ∼ C14 ∼ C15 ∼ C16 ∼ C17
∼ C18 ∼ C19 ∼ C20 ∼ C21A ∼ C21B ∼ C22 ∼ C23 ∼
C24 ∼ C25 ∼ C26 ∼ C27 ∼ C28 ∼ C29 ∼ C30 ∼ C31 ∼
C32 ∼ C33 ∼ C34 ∼ C35 ∼ C36 ∼ C37 ∼ C38 ∼ C39:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(O9W) ∼ Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: C21A(0.5) C21B(0.5) O6W(0.5) O8W(0.5) O9W(0.5)
5.a Riding coordinates:
 N2(H2a,H2b)
5.b Ternary CH refined with riding coordinates:
 C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
5.c Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C19(H19a,H19b), C22(H22a,H22b), C24(H24a,H24b), C26(H26a,
 H26b), C28(H28a,H28b), C30(H30a,H30b), C32(H32a,H32b)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17)
;


_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8963
_refine_ls_number_parameters     694
_refine_ls_number_restraints     604
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.2913
_refine_ls_wR_factor_gt          0.2284
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.59995(5) 0.08184(3) 0.50672(4) 0.0417(3) Uani 1 1 d . . . . .
C1 C 0.6079(7) 0.0515(4) 0.3792(5) 0.049(2) Uani 1 1 d . U . . .
C2 C 0.6155(7) 0.0272(4) 0.3181(5) 0.048(2) Uani 1 1 d . U . . .
C3 C 0.6381(7) -0.0189(4) 0.3221(5) 0.054(2) Uani 1 1 d . U . . .
H3A H 0.6526 -0.0340 0.3642 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6396(7) -0.0431(4) 0.2643(5) 0.055(2) Uani 1 1 d . U . . .
H4A H 0.6533 -0.0744 0.2679 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6213(7) -0.0214(4) 0.2011(5) 0.052(2) Uani 1 1 d . U . . .
C6 C 0.5999(6) 0.0243(4) 0.1984(5) 0.049(2) Uani 1 1 d . U . . .
H6A H 0.5874 0.0396 0.1566 0.059 Uiso 1 1 calc R U . . .
C7 C 0.5959(7) 0.0487(4) 0.2548(5) 0.051(2) Uani 1 1 d . U . . .
H7A H 0.5801 0.0797 0.2504 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6227(7) -0.0497(5) 0.1397(6) 0.055(2) Uani 1 1 d . U . . .
C9 C 0.6791(7) 0.1619(4) 0.5115(5) 0.041(2) Uani 1 1 d . U . . .
C10 C 0.7160(6) 0.2074(4) 0.5061(5) 0.039(2) Uani 1 1 d . U . . .
C11 C 0.7937(6) 0.2148(4) 0.5365(5) 0.042(2) Uani 1 1 d . U . . .
H11A H 0.8238 0.1908 0.5618 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6713(7) 0.2428(4) 0.4695(5) 0.042(2) Uani 1 1 d . U . . .
H12A H 0.6185 0.2386 0.4490 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4411(7) 0.1345(5) 0.4578(6) 0.066(2) Uani 1 1 d . U . . .
H13A H 0.4713 0.1532 0.4392 0.079 Uiso 1 1 calc R U . . .
C14 C 0.3679(8) 0.1499(5) 0.4538(6) 0.071(3) Uani 1 1 d . U . . .
H14A H 0.3503 0.1789 0.4351 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3225(5) 0.1216(5) 0.4778(6) 0.067(2) Uani 1 1 d D U . . .
C16 C 0.3503(8) 0.0799(5) 0.5063(6) 0.073(2) Uani 1 1 d . U . . .
H16A H 0.3208 0.0597 0.5236 0.088 Uiso 1 1 calc R U . . .
C17 C 0.4225(7) 0.0697(5) 0.5081(6) 0.070(3) Uani 1 1 d . U . . .
H17A H 0.4415 0.0410 0.5271 0.084 Uiso 1 1 calc R U . . .
C18 C 0.2401(5) 0.1350(5) 0.4752(5) 0.077(2) Uani 1 1 d D U . . .
H18A H 0.2188 0.1103 0.4963 0.092 Uiso 1 1 calc R U . . .
H18B H 0.2421 0.1631 0.5018 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1078(5) 0.1531(5) 0.3974(5) 0.074(3) Uani 1 1 d D U . . .
H19A H 0.1023 0.1826 0.4186 0.089 Uiso 1 1 calc R U . A 1
H19B H 0.0838 0.1287 0.4164 0.089 Uiso 1 1 calc R U . A 1
C20A C 0.0721(12) 0.1557(11) 0.3191(7) 0.069(3) Uani 0.5 1 d D U P B 1
H20A H 0.0769 0.1873 0.3040 0.083 Uiso 0.5 1 calc R U P B 1
H20B H 0.1008 0.1353 0.2980 0.083 Uiso 0.5 1 calc R U P B 1
C21A C -0.0129(13) 0.1416(11) 0.2951(12) 0.090(6) Uani 0.5 1 d D U P B 1
H21B H -0.0191 0.1104 0.3095 0.135 Uiso 0.5 1 d R U P B 1
H21C H -0.0389 0.1630 0.3165 0.135 Uiso 0.5 1 d R U P B 1
C20B C 0.0422(12) 0.1402(10) 0.3327(8) 0.070(3) Uani 0.5 1 d D U P B 2
H20C H 0.0342 0.1068 0.3299 0.084 Uiso 0.5 1 calc R U P B 2
H20D H -0.0056 0.1553 0.3324 0.084 Uiso 0.5 1 calc R U P B 2
C21B C 0.0682(16) 0.1574(11) 0.2734(11) 0.095(6) Uani 0.5 1 d D U P B 2
H21E H 0.0771 0.1905 0.2766 0.143 Uiso 0.5 1 d R U P B 2
H21F H 0.1155 0.1416 0.2758 0.143 Uiso 0.5 1 d R U P B 2
C22 C -0.0340(7) 0.3003(4) 0.3857(6) 0.058(2) Uani 1 1 d . U . . .
H23A H -0.0630 0.3287 0.3857 0.069 Uiso 1 1 calc R U . . .
H23B H 0.0066 0.2983 0.4292 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0747(9) 0.2907(5) 0.3383(7) 0.062(3) Uani 1 1 d . U . . .
C24 C 0.1716(8) 0.2968(5) 0.2772(6) 0.065(3) Uani 1 1 d . U . . .
H24A H 0.2073 0.2930 0.3229 0.078 Uiso 1 1 calc R U . . .
H24B H 0.1856 0.3253 0.2584 0.078 Uiso 1 1 calc R U . . .
C25 C 0.2201(7) 0.2179(5) 0.2638(6) 0.058(2) Uani 1 1 d . U . . .
C26 C 0.2732(7) 0.1497(4) 0.2209(6) 0.055(2) Uani 1 1 d . U . . .
H26A H 0.3071 0.1497 0.2677 0.065 Uiso 1 1 calc R U . . .
H26B H 0.3054 0.1506 0.1912 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2217(7) 0.0796(4) 0.2606(6) 0.053(2) Uani 1 1 d . U . . .
C28 C 0.1719(7) 0.0031(4) 0.2746(6) 0.056(2) Uani 1 1 d . U . . .
H28A H 0.2086 0.0063 0.3200 0.067 Uiso 1 1 calc R U . . .
H28B H 0.1839 -0.0257 0.2553 0.067 Uiso 1 1 calc R U . . .
C29 C 0.0777(8) 0.0127(4) 0.3391(6) 0.054(2) Uani 1 1 d . U . . .
C30 C -0.0320(7) 0.0022(4) 0.3851(6) 0.055(2) Uani 1 1 d . U . . .
H30A H -0.0594 -0.0267 0.3858 0.066 Uiso 1 1 calc R U . . .
H30B H 0.0088 0.0047 0.4284 0.066 Uiso 1 1 calc R U . . .
C31 C -0.0654(7) 0.0786(4) 0.4175(6) 0.051(2) Uani 1 1 d . U . . .
C32 C -0.1349(7) 0.1498(4) 0.4385(5) 0.054(2) Uani 1 1 d . U . . .
H32A H -0.0932 0.1501 0.4814 0.065 Uiso 1 1 calc R U . . .
H32B H -0.1832 0.1487 0.4492 0.065 Uiso 1 1 calc R U . . .
C33 C -0.1968(7) 0.2141(4) 0.3557(5) 0.051(2) Uani 1 1 d . U . . .
H33A H -0.2378 0.2192 0.3766 0.061 Uiso 1 1 calc R U . . .
C34 C -0.1655(7) 0.2611(4) 0.3383(5) 0.053(2) Uani 1 1 d . U . . .
H34A H -0.1923 0.2878 0.3506 0.063 Uiso 1 1 calc R U . . .
C35 C -0.0333(7) 0.3270(4) 0.2673(6) 0.062(2) Uani 1 1 d . U . . .
H35A H -0.0490 0.3587 0.2750 0.074 Uiso 1 1 calc R U . . .
C36 C 0.1977(7) 0.0856(4) 0.1447(6) 0.054(2) Uani 1 1 d . U . . .
H36A H 0.2371 0.0810 0.1217 0.064 Uiso 1 1 calc R U . . .
C37 C 0.1666(7) 0.0382(4) 0.1606(6) 0.054(2) Uani 1 1 d . U . . .
H37A H 0.1932 0.0118 0.1473 0.065 Uiso 1 1 calc R U . . .
C38 C 0.0324(7) -0.0251(4) 0.2326(6) 0.055(2) Uani 1 1 d . U . . .
H38A H 0.0472 -0.0569 0.2244 0.066 Uiso 1 1 calc R U . . .
C39 C -0.0678(8) 0.2210(4) 0.4171(6) 0.051(2) Uani 1 1 d . U . . .
N1 N 0.4701(5) 0.0954(3) 0.4860(4) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.1891(5) 0.1427(4) 0.4069(4) 0.083(4) Uani 1 1 d D . . . .
H2A H 0.1915 0.1174 0.3816 0.100 Uiso 1 1 d R U . . .
H2B H 0.2083 0.1666 0.3891 0.100 Uiso 1 1 d R U . . .
N3 N 0.2301(5) 0.1073(3) 0.2088(4) 0.051(2) Uani 1 1 d . . . . .
N4 N 0.2272(6) 0.1911(4) 0.2101(5) 0.059(3) Uani 1 1 d . . . . .
N5 N 0.1805(6) 0.2577(4) 0.2353(4) 0.056(3) Uani 1 1 d . . . . .
N6 N 0.0947(6) 0.3019(4) 0.2817(5) 0.064(3) Uani 1 1 d . . . . .
N7 N 0.0007(6) 0.3024(3) 0.3305(5) 0.058(3) Uani 1 1 d . . . . .
N8 N -0.0858(6) 0.2598(3) 0.3780(5) 0.055(3) Uani 1 1 d . . . . .
N9 N -0.1323(5) 0.1929(3) 0.4022(4) 0.049(2) Uani 1 1 d . . . . .
N10 N -0.1286(5) 0.1078(3) 0.4015(4) 0.054(2) Uani 1 1 d . . . . .
N11 N -0.0844(5) 0.0401(3) 0.3796(4) 0.046(2) Uani 1 1 d . . . . .
N12 N 0.0030(6) -0.0004(3) 0.3311(5) 0.057(3) Uani 1 1 d . . . . .
N13 N 0.0950(5) -0.0008(3) 0.2809(5) 0.050(2) Uani 1 1 d . . . . .
N14 N 0.1824(6) 0.0408(4) 0.2340(5) 0.056(3) Uani 1 1 d . . . . .
O1 O 0.6292(5) 0.0301(3) 0.4354(4) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.5828(6) 0.0916(3) 0.3747(4) 0.075(3) Uani 1 1 d . . . . .
O3 O 0.6052(6) -0.0276(3) 0.0854(4) 0.081(3) Uani 1 1 d . . . . .
O4 O 0.6345(6) -0.0922(3) 0.1435(5) 0.085(3) Uani 1 1 d . . . . .
O5 O 0.7192(5) 0.1255(3) 0.5209(4) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.6084(5) 0.1617(3) 0.5044(4) 0.055(2) Uani 1 1 d . . . . .
O7 O -0.0059(5) 0.2131(3) 0.4593(4) 0.067(2) Uani 1 1 d . . . . .
O8 O 0.1190(5) 0.2728(3) 0.3911(4) 0.075(3) Uani 1 1 d . . . . .
O9 O 0.2424(4) 0.2087(3) 0.3232(4) 0.058(2) Uani 1 1 d . . . . .
O10 O 0.2466(4) 0.0888(3) 0.3218(4) 0.055(2) Uani 1 1 d . . . . .
O11 O 0.1203(5) 0.0318(3) 0.3889(4) 0.062(2) Uani 1 1 d . . . . .
O12 O -0.0046(5) 0.0882(3) 0.4602(4) 0.059(2) Uani 1 1 d . . . . .
O1W O 0.1445(7) 0.0587(4) 0.5440(5) 0.114(4) Uani 1 1 d . . . . .
O2W O 0.2072(7) 0.0194(5) 1.0166(5) 0.125(4) Uani 1 1 d . . . . .
O3W O 0.4675(10) 0.1778(4) 0.1824(6) 0.164(6) Uani 1 1 d . . . . .
O4W O 0.2837(9) 0.3784(4) 0.2152(8) 0.151(5) Uani 1 1 d . . . . .
O5W O 0.3644(9) 0.2782(6) 0.4379(7) 0.177(6) Uani 1 1 d . . . . .
O6W O 0.3532(12) 0.4143(6) 0.1059(12) 0.111(8) Uani 0.5 1 d . . P . .
O7W O 0.4269(10) 0.2377(6) 0.3439(8) 0.179(6) Uani 1 1 d . . . . .
O8W O 0.1822(15) 0.1276(7) 0.6410(10) 0.130(10) Uani 0.5 1 d . . P . .
O9W O -0.3649(12) 0.2580(7) 0.2892(10) 0.095(6) Uani 0.5 1 d . U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.226(8) 6_556 ?
Cd1 O1 2.262(7) . ?
Cd1 N1 2.299(9) . ?
Cd1 O6 2.297(7) . ?
Cd1 O5 2.441(8) . ?
Cd1 C9 2.694(11) . ?
C1 O2 1.230(13) . ?
C1 O1 1.259(12) . ?
C1 C2 1.480(14) . ?
C2 C3 1.379(15) . ?
C2 C7 1.384(14) . ?
C3 C4 1.384(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.361(15) . ?
C5 C8 1.508(15) . ?
C6 C7 1.376(14) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 O4 1.235(14) . ?
C8 O3 1.239(14) . ?
C9 O6 1.248(12) . ?
C9 O5 1.252(13) . ?
C9 C10 1.488(14) . ?
C10 C12 1.370(14) . ?
C10 C11 1.373(14) . ?
C11 C12 1.397(14) 7_656 ?
C11 H11A 0.9300 . ?
C12 C11 1.397(14) 7_656 ?
C12 H12A 0.9300 . ?
C13 N1 1.298(14) . ?
C13 C14 1.379(17) . ?
C13 H13A 0.9300 . ?
C14 C15 1.356(16) . ?
C14 H14A 0.9300 . ?
C15 C16 1.358(16) . ?
C15 C18 1.532(8) . ?
C16 C17 1.335(17) . ?
C16 H16A 0.9300 . ?
C17 N1 1.320(14) . ?
C17 H17A 0.9300 . ?
C18 N2 1.442(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N2 1.462(8) . ?
C19 C20B 1.532(10) . ?
C19 C20A 1.541(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20A C21A 1.524(10) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9599 . ?
C20B C21B 1.519(10) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22 N7 1.461(14) . ?
C22 N8 1.474(14) . ?
C22 H23A 0.9700 . ?
C22 H23B 0.9700 . ?
C23 O8 1.245(14) . ?
C23 N7 1.349(16) . ?
C23 N6 1.361(15) . ?
C24 N6 1.436(15) . ?
C24 N5 1.455(14) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O9 1.194(13) . ?
C25 N5 1.378(15) . ?
C25 N4 1.384(15) . ?
C26 N4 1.429(14) . ?
C26 N3 1.427(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O10 1.228(13) . ?
C27 N14 1.342(14) . ?
C27 N3 1.374(14) . ?
C28 N14 1.415(14) . ?
C28 N13 1.447(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O11 1.209(13) . ?
C29 N12 1.368(15) . ?
C29 N13 1.384(14) . ?
C30 N11 1.427(13) . ?
C30 N12 1.444(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O12 1.212(13) . ?
C31 N11 1.334(14) . ?
C31 N10 1.376(14) . ?
C32 N10 1.447(13) . ?
C32 N9 1.453(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N9 1.401(13) . ?
C33 N4 1.452(13) 2 ?
C33 C34 1.548(15) . ?
C33 H33A 0.9800 . ?
C34 N8 1.428(14) . ?
C34 N5 1.456(13) 2 ?
C34 H34A 0.9800 . ?
C35 N7 1.439(14) . ?
C35 N6 1.445(15) 2 ?
C35 C35 1.58(2) 2 ?
C35 H35A 0.9800 . ?
C36 N3 1.411(13) . ?
C36 N10 1.467(14) 2 ?
C36 C37 1.546(15) . ?
C36 H36A 0.9800 . ?
C37 N14 1.448(13) . ?
C37 N11 1.469(14) 2 ?
C37 H37A 0.9800 . ?
C38 N13 1.440(14) . ?
C38 N12 1.452(14) 2 ?
C38 C38 1.56(2) 2 ?
C38 H38A 0.9800 . ?
C39 O7 1.211(13) . ?
C39 N8 1.352(14) . ?
C39 N9 1.378(15) . ?
N2 H2A 0.9001 . ?
N2 H2B 0.8991 . ?
N4 C33 1.452(13) 2 ?
N5 C34 1.456(13) 2 ?
N6 C35 1.445(15) 2 ?
N10 C36 1.467(14) 2 ?
N11 C37 1.469(14) 2 ?
N12 C38 1.452(14) 2 ?
O3 Cd1 2.226(8) 6 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O1 92.7(3) 6_556 . ?
O3 Cd1 N1 93.6(3) 6_556 . ?
O1 Cd1 N1 115.1(3) . . ?
O3 Cd1 O6 136.4(3) 6_556 . ?
O1 Cd1 O6 127.5(3) . . ?
N1 Cd1 O6 84.2(3) . . ?
O3 Cd1 O5 115.7(3) 6_556 . ?
O1 Cd1 O5 92.0(3) . . ?
N1 Cd1 O5 139.3(3) . . ?
O6 Cd1 O5 55.1(3) . . ?
O3 Cd1 C9 131.8(3) 6_556 . ?
O1 Cd1 C9 110.6(3) . . ?
N1 Cd1 C9 111.7(3) . . ?
O6 Cd1 C9 27.5(3) . . ?
O5 Cd1 C9 27.7(3) . . ?
O2 C1 O1 121.8(10) . . ?
O2 C1 C2 120.4(10) . . ?
O1 C1 C2 117.9(11) . . ?
C3 C2 C7 117.9(10) . . ?
C3 C2 C1 120.3(10) . . ?
C7 C2 C1 121.6(11) . . ?
C2 C3 C4 120.8(11) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 121.3(11) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C4 116.9(10) . . ?
C6 C5 C8 124.3(11) . . ?
C4 C5 C8 118.8(11) . . ?
C5 C6 C7 123.0(11) . . ?
C5 C6 H6A 118.5 . . ?
C7 C6 H6A 118.5 . . ?
C6 C7 C2 120.1(11) . . ?
C6 C7 H7A 119.9 . . ?
C2 C7 H7A 119.9 . . ?
O4 C8 O3 123.6(11) . . ?
O4 C8 C5 121.8(11) . . ?
O3 C8 C5 114.4(12) . . ?
O6 C9 O5 123.0(10) . . ?
O6 C9 C10 117.8(10) . . ?
O5 C9 C10 119.2(10) . . ?
O6 C9 Cd1 58.2(6) . . ?
O5 C9 Cd1 64.9(6) . . ?
C10 C9 Cd1 173.1(8) . . ?
C12 C10 C11 119.2(10) . . ?
C12 C10 C9 119.1(10) . . ?
C11 C10 C9 121.6(10) . . ?
C10 C11 C12 121.7(10) . 7_656 ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 7_656 . ?
C10 C12 C11 119.0(10) . 7_656 ?
C10 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 7_656 . ?
N1 C13 C14 123.7(12) . . ?
N1 C13 H13A 118.2 . . ?
C14 C13 H13A 118.2 . . ?
C15 C14 C13 118.1(12) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C16 C15 C14 119.8(11) . . ?
C16 C15 C18 117.7(12) . . ?
C14 C15 C18 122.5(12) . . ?
C17 C16 C15 115.9(12) . . ?
C17 C16 H16A 122.1 . . ?
C15 C16 H16A 122.1 . . ?
N1 C17 C16 127.8(13) . . ?
N1 C17 H17A 116.1 . . ?
C16 C17 H17A 116.1 . . ?
N2 C18 C15 113.5(8) . . ?
N2 C18 H18A 108.9 . . ?
C15 C18 H18A 108.9 . . ?
N2 C18 H18B 108.9 . . ?
C15 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N2 C19 C20B 123.4(14) . . ?
N2 C19 C20A 103.4(12) . . ?
N2 C19 H19A 111.1 . . ?
C20A C19 H19A 111.1 . . ?
N2 C19 H19B 111.1 . . ?
C20A C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
C21A C20A C19 112.5(16) . . ?
C21A C20A H20A 109.1 . . ?
C19 C20A H20A 109.1 . . ?
C21A C20A H20B 109.1 . . ?
C19 C20A H20B 109.1 . . ?
H20A C20A H20B 107.8 . . ?
C20A C21A H21B 110.7 . . ?
C20A C21A H21C 106.0 . . ?
H21B C21A H21C 109.5 . . ?
C21B C20B C19 105.5(15) . . ?
C21B C20B H20C 110.7 . . ?
C19 C20B H20C 110.6 . . ?
C21B C20B H20D 110.6 . . ?
C19 C20B H20D 110.6 . . ?
H20C C20B H20D 108.8 . . ?
C20B C21B H21E 110.6 . . ?
C20B C21B H21F 107.6 . . ?
H21E C21B H21F 109.5 . . ?
N7 C22 N8 111.4(9) . . ?
N7 C22 H23A 109.4 . . ?
N8 C22 H23A 109.4 . . ?
N7 C22 H23B 109.4 . . ?
N8 C22 H23B 109.4 . . ?
H23A C22 H23B 108.0 . . ?
O8 C23 N7 124.0(12) . . ?
O8 C23 N6 124.9(13) . . ?
N7 C23 N6 111.1(12) . . ?
N6 C24 N5 113.8(10) . . ?
N6 C24 H24A 108.8 . . ?
N5 C24 H24A 108.8 . . ?
N6 C24 H24B 108.8 . . ?
N5 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O9 C25 N5 126.0(12) . . ?
O9 C25 N4 127.4(13) . . ?
N5 C25 N4 106.6(10) . . ?
N4 C26 N3 114.7(10) . . ?
N4 C26 H26A 108.6 . . ?
N3 C26 H26A 108.6 . . ?
N4 C26 H26B 108.6 . . ?
N3 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
O10 C27 N14 125.3(11) . . ?
O10 C27 N3 125.1(12) . . ?
N14 C27 N3 109.6(10) . . ?
N14 C28 N13 115.0(9) . . ?
N14 C28 H28A 108.5 . . ?
N13 C28 H28A 108.5 . . ?
N14 C28 H28B 108.5 . . ?
N13 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
O11 C29 N12 125.4(11) . . ?
O11 C29 N13 127.0(12) . . ?
N12 C29 N13 107.6(11) . . ?
N11 C30 N12 114.9(9) . . ?
N11 C30 H30A 108.5 . . ?
N12 C30 H30A 108.5 . . ?
N11 C30 H30B 108.5 . . ?
N12 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
O12 C31 N11 128.7(12) . . ?
O12 C31 N10 122.8(12) . . ?
N11 C31 N10 108.5(10) . . ?
N10 C32 N9 114.7(9) . . ?
N10 C32 H32A 108.6 . . ?
N9 C32 H32A 108.6 . . ?
N10 C32 H32B 108.6 . . ?
N9 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N9 C33 N4 115.9(9) . 2 ?
N9 C33 C34 104.2(10) . . ?
N4 C33 C34 103.9(9) 2 . ?
N9 C33 H33A 110.8 . . ?
N4 C33 H33A 110.8 2 . ?
C34 C33 H33A 110.8 . . ?
N8 C34 N5 115.0(9) . 2 ?
N8 C34 C33 103.0(9) . . ?
N5 C34 C33 102.5(9) 2 . ?
N8 C34 H34A 111.9 . . ?
N5 C34 H34A 111.9 2 . ?
C33 C34 H34A 111.9 . . ?
N7 C35 N6 114.1(10) . 2 ?
N7 C35 C35 103.4(11) . 2 ?
N6 C35 C35 102.7(10) 2 2 ?
N7 C35 H35A 112.0 . . ?
N6 C35 H35A 112.0 2 . ?
C35 C35 H35A 112.0 2 . ?
N3 C36 N10 116.2(9) . 2 ?
N3 C36 C37 105.2(9) . . ?
N10 C36 C37 102.8(9) 2 . ?
N3 C36 H36A 110.7 . . ?
N10 C36 H36A 110.7 2 . ?
C37 C36 H36A 110.7 . . ?
N14 C37 N11 115.2(9) . 2 ?
N14 C37 C36 102.0(9) . . ?
N11 C37 C36 102.9(9) 2 . ?
N14 C37 H37A 112.0 . . ?
N11 C37 H37A 112.0 2 . ?
C36 C37 H37A 112.0 . . ?
N13 C38 N12 114.9(9) . 2 ?
N13 C38 C38 103.4(10) . 2 ?
N12 C38 C38 103.2(11) 2 2 ?
N13 C38 H38A 111.6 . . ?
N12 C38 H38A 111.6 2 . ?
C38 C38 H38A 111.6 2 . ?
O7 C39 N8 125.5(13) . . ?
O7 C39 N9 126.2(12) . . ?
N8 C39 N9 108.3(11) . . ?
C13 N1 C17 114.6(11) . . ?
C13 N1 Cd1 118.8(8) . . ?
C17 N1 Cd1 126.0(9) . . ?
C18 N2 C19 118.8(8) . . ?
C18 N2 H2A 107.9 . . ?
C19 N2 H2A 108.4 . . ?
C18 N2 H2B 107.5 . . ?
C19 N2 H2B 107.1 . . ?
H2A N2 H2B 106.5 . . ?
C27 N3 C36 110.9(10) . . ?
C27 N3 C26 122.9(9) . . ?
C36 N3 C26 125.9(9) . . ?
C25 N4 C26 122.1(10) . . ?
C25 N4 C33 112.9(10) . 2 ?
C26 N4 C33 123.9(9) . 2 ?
C25 N5 C24 121.7(10) . . ?
C25 N5 C34 113.8(10) . 2 ?
C24 N5 C34 123.0(10) . 2 ?
C23 N6 C24 123.7(11) . . ?
C23 N6 C35 111.1(11) . 2 ?
C24 N6 C35 124.3(10) . 2 ?
C23 N7 C35 111.4(10) . . ?
C23 N7 C22 123.5(10) . . ?
C35 N7 C22 123.7(10) . . ?
C39 N8 C34 112.3(10) . . ?
C39 N8 C22 123.7(10) . . ?
C34 N8 C22 122.8(10) . . ?
C39 N9 C33 112.0(10) . . ?
C39 N9 C32 122.9(10) . . ?
C33 N9 C32 124.5(10) . . ?
C31 N10 C32 125.2(10) . . ?
C31 N10 C36 112.1(10) . 2 ?
C32 N10 C36 120.6(9) . 2 ?
C31 N11 C30 122.5(10) . . ?
C31 N11 C37 113.2(9) . 2 ?
C30 N11 C37 123.7(9) . 2 ?
C29 N12 C30 123.4(10) . . ?
C29 N12 C38 112.9(10) . 2 ?
C30 N12 C38 122.7(10) . 2 ?
C29 N13 C38 112.9(10) . . ?
C29 N13 C28 122.7(10) . . ?
C38 N13 C28 123.8(9) . . ?
C27 N14 C28 122.9(10) . . ?
C27 N14 C37 112.2(10) . . ?
C28 N14 C37 123.8(10) . . ?
C1 O1 Cd1 102.1(7) . . ?
C8 O3 Cd1 103.8(8) . 6 ?
C9 O5 Cd1 87.5(7) . . ?
C9 O6 Cd1 94.2(7) . . ?

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
O2 C1 C2 C3 -175.2(12) . . . . ?
O1 C1 C2 C3 6.0(17) . . . . ?
O2 C1 C2 C7 1.1(18) . . . . ?
O1 C1 C2 C7 -177.7(10) . . . . ?
C7 C2 C3 C4 -1.4(18) . . . . ?
C1 C2 C3 C4 175.0(11) . . . . ?
C2 C3 C4 C5 2.4(19) . . . . ?
C3 C4 C5 C6 -1.6(18) . . . . ?
C3 C4 C5 C8 -179.1(11) . . . . ?
C4 C5 C6 C7 -0.2(18) . . . . ?
C8 C5 C6 C7 177.1(11) . . . . ?
C5 C6 C7 C2 1.2(18) . . . . ?
C3 C2 C7 C6 -0.4(17) . . . . ?
C1 C2 C7 C6 -176.7(11) . . . . ?
C6 C5 C8 O4 -172.1(13) . . . . ?
C4 C5 C8 O4 5.2(19) . . . . ?
C6 C5 C8 O3 2.4(18) . . . . ?
C4 C5 C8 O3 179.7(11) . . . . ?
O6 C9 C10 C12 -24.5(13) . . . . ?
O5 C9 C10 C12 153.4(9) . . . . ?
O6 C9 C10 C11 155.7(9) . . . . ?
O5 C9 C10 C11 -26.4(14) . . . . ?
C12 C10 C11 C12 -0.8(15) . . . 7_656 ?
C9 C10 C11 C12 178.9(9) . . . 7_656 ?
C11 C10 C12 C11 0.8(15) . . . 7_656 ?
C9 C10 C12 C11 -179.0(8) . . . 7_656 ?
N1 C13 C14 C15 -3(2) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C13 C14 C15 C18 -179.4(11) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C18 C15 C16 C17 -179.5(11) . . . . ?
C15 C16 C17 N1 1(2) . . . . ?
C16 C15 C18 N2 -120.5(14) . . . . ?
C14 C15 C18 N2 60.5(18) . . . . ?
N2 C19 C20A C21A 151(2) . . . . ?
N2 C19 C20B C21B -49(3) . . . . ?
N9 C33 C34 N8 0.4(10) . . . . ?
N4 C33 C34 N8 -121.4(9) 2 . . . ?
N9 C33 C34 N5 120.2(9) . . . 2 ?
N4 C33 C34 N5 -1.7(11) 2 . . 2 ?
N3 C36 C37 N14 3.1(11) . . . . ?
N10 C36 C37 N14 -118.9(9) 2 . . . ?
N3 C36 C37 N11 122.9(9) . . . 2 ?
N10 C36 C37 N11 0.8(10) 2 . . 2 ?
C14 C13 N1 C17 3.3(19) . . . . ?
C14 C13 N1 Cd1 -168.4(10) . . . . ?
C16 C17 N1 C13 -2(2) . . . . ?
C16 C17 N1 Cd1 168.9(11) . . . . ?
C15 C18 N2 C19 176.7(12) . . . . ?
C20B C19 N2 C18 -150.7(16) . . . . ?
C20A C19 N2 C18 -176.4(16) . . . . ?
O10 C27 N3 C36 177.5(11) . . . . ?
N14 C27 N3 C36 -2.3(13) . . . . ?
O10 C27 N3 C26 3.4(18) . . . . ?
N14 C27 N3 C26 -176.4(10) . . . . ?
N10 C36 N3 C27 112.2(11) 2 . . . ?
C37 C36 N3 C27 -0.7(12) . . . . ?
N10 C36 N3 C26 -73.9(14) 2 . . . ?
C37 C36 N3 C26 173.1(10) . . . . ?
N4 C26 N3 C27 -103.1(12) . . . . ?
N4 C26 N3 C36 83.7(13) . . . . ?
O9 C25 N4 C26 -8.8(19) . . . . ?
N5 C25 N4 C26 172.4(10) . . . . ?
O9 C25 N4 C33 -177.2(12) . . . 2 ?
N5 C25 N4 C33 4.0(13) . . . 2 ?
N3 C26 N4 C25 105.9(12) . . . . ?
N3 C26 N4 C33 -87.0(13) . . . 2 ?
O9 C25 N5 C24 9.6(19) . . . . ?
N4 C25 N5 C24 -171.6(10) . . . . ?
O9 C25 N5 C34 175.9(11) . . . 2 ?
N4 C25 N5 C34 -5.3(13) . . . 2 ?
N6 C24 N5 C25 -107.5(13) . . . . ?
N6 C24 N5 C34 87.5(13) . . . 2 ?
O8 C23 N6 C24 -4(2) . . . . ?
N7 C23 N6 C24 174.9(11) . . . . ?
O8 C23 N6 C35 -173.2(12) . . . 2 ?
N7 C23 N6 C35 5.5(15) . . . 2 ?
N5 C24 N6 C23 106.0(13) . . . . ?
N5 C24 N6 C35 -86.1(14) . . . 2 ?
O8 C23 N7 C35 173.6(12) . . . . ?
N6 C23 N7 C35 -5.1(14) . . . . ?
O8 C23 N7 C22 7.0(19) . . . . ?
N6 C23 N7 C22 -171.7(10) . . . . ?
N6 C35 N7 C23 113.4(11) 2 . . . ?
C35 C35 N7 C23 2.6(11) 2 . . . ?
N6 C35 N7 C22 -80.0(14) 2 . . . ?
C35 C35 N7 C22 169.2(9) 2 . . . ?
N8 C22 N7 C23 -104.6(13) . . . . ?
N8 C22 N7 C35 90.4(13) . . . . ?
O7 C39 N8 C34 -173.8(10) . . . . ?
N9 C39 N8 C34 4.4(12) . . . . ?
O7 C39 N8 C22 -5.8(17) . . . . ?
N9 C39 N8 C22 172.5(9) . . . . ?
N5 C34 N8 C39 -113.7(11) 2 . . . ?
C33 C34 N8 C39 -3.0(11) . . . . ?
N5 C34 N8 C22 78.2(13) 2 . . . ?
C33 C34 N8 C22 -171.1(9) . . . . ?
N7 C22 N8 C39 105.9(12) . . . . ?
N7 C22 N8 C34 -87.3(12) . . . . ?
O7 C39 N9 C33 174.1(10) . . . . ?
N8 C39 N9 C33 -4.1(12) . . . . ?
O7 C39 N9 C32 2.6(17) . . . . ?
N8 C39 N9 C32 -175.6(9) . . . . ?
N4 C33 N9 C39 115.7(11) 2 . . . ?
C34 C33 N9 C39 2.2(11) . . . . ?
N4 C33 N9 C32 -72.9(13) 2 . . . ?
C34 C33 N9 C32 173.5(9) . . . . ?
N10 C32 N9 C39 -103.3(12) . . . . ?
N10 C32 N9 C33 86.3(13) . . . . ?
O12 C31 N10 C32 -8.8(18) . . . . ?
N11 C31 N10 C32 170.4(10) . . . . ?
O12 C31 N10 C36 -172.3(10) . . . 2 ?
N11 C31 N10 C36 6.8(12) . . . 2 ?
N9 C32 N10 C31 109.1(12) . . . . ?
N9 C32 N10 C36 -88.6(13) . . . 2 ?
O12 C31 N11 C30 0.5(18) . . . . ?
N10 C31 N11 C30 -178.6(9) . . . . ?
O12 C31 N11 C37 172.8(11) . . . 2 ?
N10 C31 N11 C37 -6.3(12) . . . 2 ?
N12 C30 N11 C31 -102.8(12) . . . . ?
N12 C30 N11 C37 85.7(13) . . . 2 ?
O11 C29 N12 C30 -7.7(18) . . . . ?
N13 C29 N12 C30 171.3(9) . . . . ?
O11 C29 N12 C38 -176.7(11) . . . 2 ?
N13 C29 N12 C38 2.3(13) . . . 2 ?
N11 C30 N12 C29 104.1(13) . . . . ?
N11 C30 N12 C38 -88.0(13) . . . 2 ?
O11 C29 N13 C38 176.8(11) . . . . ?
N12 C29 N13 C38 -2.2(13) . . . . ?
O11 C29 N13 C28 5.7(18) . . . . ?
N12 C29 N13 C28 -173.3(10) . . . . ?
N12 C38 N13 C29 112.8(10) 2 . . . ?
C38 C38 N13 C29 1.2(11) 2 . . . ?
N12 C38 N13 C28 -76.1(13) 2 . . . ?
C38 C38 N13 C28 172.2(9) 2 . . . ?
N14 C28 N13 C29 -103.6(12) . . . . ?
N14 C28 N13 C38 86.2(13) . . . . ?
O10 C27 N14 C28 -6.9(18) . . . . ?
N3 C27 N14 C28 172.9(10) . . . . ?
O10 C27 N14 C37 -175.2(11) . . . . ?
N3 C27 N14 C37 4.6(13) . . . . ?
N13 C28 N14 C27 105.6(13) . . . . ?
N13 C28 N14 C37 -87.5(13) . . . . ?
N11 C37 N14 C27 -115.4(11) 2 . . . ?
C36 C37 N14 C27 -4.7(12) . . . . ?
N11 C37 N14 C28 76.4(14) 2 . . . ?
C36 C37 N14 C28 -172.9(10) . . . . ?
O2 C1 O1 Cd1 3.6(13) . . . . ?
C2 C1 O1 Cd1 -177.6(8) . . . . ?
O4 C8 O3 Cd1 1.0(16) . . . 6 ?
C5 C8 O3 Cd1 -173.4(8) . . . 6 ?
O6 C9 O5 Cd1 4.0(10) . . . . ?
C10 C9 O5 Cd1 -173.7(8) . . . . ?
O5 C9 O6 Cd1 -4.3(11) . . . . ?
C10 C9 O6 Cd1 173.5(7) . . . . ?

_refine_diff_density_max         1.841
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1052457'
_audit_update_record             
;
2016-02-16 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2015/1
_shelx_SHELXL_version_number     2015/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H46 Cd Cl N14 O13'
_chemical_formula_weight         1090.77

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'
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'
H H 0.0000 0.0000 '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'

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

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

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

_cell_length_a                   11.511(5)
_cell_length_b                   29.125(5)
_cell_length_c                   14.591(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.215(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4762(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    27384
_cell_measurement_theta_min      1.817
_cell_measurement_theta_max      24.995

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             2236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.593
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            27384
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.817
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8383
_reflns_number_gt                4586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C23-C23_$1
 1.54 with sigma of 0.01
 C23-C22_$1
 2.5 with sigma of 0.01
 N2-C20 = N2-C21
 1.47 with sigma of 0.01
 C21-C22 = C22-C23
 1.54 with sigma of 0.01
 C21-C23 = C22-N2 = C21-C20
 2.5 with sigma of 0.01
 N2-C20 = N2-C21
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 ∼ C2 ∼ C3 ∼ C4 ∼ C5 ∼ C6 ∼ C7 ∼ C8 ∼ C9
∼ C10 ∼ C11 ∼ C12 ∼ C13 ∼ C14 ∼ C15 ∼ C16 ∼ C17
∼ C18 ∼ C19 ∼ C20 ∼ C21 ∼ C22 ∼ C23 ∼ C24 ∼ C25
∼ C26 ∼ C27 ∼ C29 ∼ C30 ∼ C31 ∼ C32 ∼ C33 ∼ C34
∼ C35 ∼ C36 ∼ C37 ∼ C38 ∼ C39 ∼ C40 ∼ C41 ∼
C42: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(O1W) ∼ Ueq, Uanis(O2W) ∼ Ueq, Uanis(O3W) ∼ Ueq, Uanis(O4W)
∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: O3W(0.5) O4W(0.5)
5.a Ternary CH refined with riding coordinates:
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b), C25(H25a,
 H25b), C27(H27a,H27b), C30(H30a,H30b), C38(H38a,H38b), C40(H40a,H40b),
 C42(H42a,H42b), N2(H2a,H2b)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19)
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1507P)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_number_reflns         8383
_refine_ls_number_parameters     640
_refine_ls_number_restraints     756
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2651
_refine_ls_wR_factor_gt          0.2150
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      249.401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
CD1 Cd 0.80027(6) 0.69058(2) 0.43753(5) 0.0405(3) Uani 1 1 d . . . . .
CL1 Cl 0.8929(3) 0.61371(9) 0.47239(19) 0.0646(8) Uani 1 1 d . . . . .
C1 C 0.6586(9) 0.7190(4) 0.5460(7) 0.0498(19) Uani 1 1 d . U . . .
C2 C 0.5505(8) 0.7274(3) 0.5901(7) 0.0477(17) Uani 1 1 d . U . . .
C3 C 0.4556(8) 0.7515(3) 0.5461(7) 0.0487(17) Uani 1 1 d . U . . .
H3 H 0.4546 0.7645 0.4878 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3594(9) 0.7573(3) 0.5856(7) 0.0511(16) Uani 1 1 d . U . . .
H4 H 0.2924 0.7728 0.5521 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3606(8) 0.7403(3) 0.6748(7) 0.0488(16) Uani 1 1 d . U . . .
C6 C 0.4583(8) 0.7173(4) 0.7189(7) 0.0536(17) Uani 1 1 d . U . . .
H6 H 0.4603 0.7053 0.7783 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5547(9) 0.7106(4) 0.6811(7) 0.0528(18) Uani 1 1 d . U . . .
H7 H 0.6219 0.6953 0.7147 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2576(8) 0.7481(3) 0.7198(7) 0.0484(16) Uani 1 1 d . U . . .
C9 C 0.1386(8) 0.7369(3) 0.6727(7) 0.0484(16) Uani 1 1 d . U . . .
H9 H 0.1242 0.7242 0.6127 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0448(8) 0.7445(3) 0.7143(7) 0.0480(18) Uani 1 1 d . U . . .
H10 H -0.0326 0.7378 0.6815 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0647(8) 0.7621(3) 0.8047(7) 0.0472(17) Uani 1 1 d . U . . .
C12 C 0.1826(8) 0.7728(3) 0.8537(7) 0.0517(17) Uani 1 1 d . U . . .
H12 H 0.1975 0.7840 0.9149 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2759(9) 0.7662(4) 0.8087(7) 0.0536(17) Uani 1 1 d . U . . .
H13 H 0.3529 0.7744 0.8399 0.064 Uiso 1 1 calc R U . . .
C14 C -0.0373(9) 0.7724(3) 0.8501(8) 0.0455(18) Uani 1 1 d . U . . .
C15 C 0.5798(9) 0.6249(4) 0.3437(9) 0.065(2) Uani 1 1 d . U . . .
H15 H 0.5924 0.6145 0.4054 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4937(10) 0.6027(4) 0.2709(9) 0.074(2) Uani 1 1 d . U . . .
H16 H 0.4492 0.5782 0.2854 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4768(10) 0.6181(4) 0.1769(9) 0.067(2) Uani 1 1 d . U . . .
C18 C 0.5457(10) 0.6528(4) 0.1618(9) 0.067(2) Uani 1 1 d . U . . .
H18 H 0.5402 0.6631 0.1007 0.081 Uiso 1 1 calc R U . . .
C19 C 0.6250(9) 0.6737(4) 0.2354(9) 0.063(2) Uani 1 1 d . U . . .
H19 H 0.6692 0.6986 0.2221 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3982(9) 0.5966(4) 0.0953(8) 0.073(2) Uani 1 1 d D U . . .
H20A H 0.4472 0.5853 0.0543 0.088 Uiso 1 1 calc R U . . .
H20B H 0.3466 0.6203 0.0609 0.088 Uiso 1 1 calc R U . . .
C21 C 0.2436(10) 0.5395(5) 0.0270(8) 0.091(3) Uani 1 1 d D U . . .
H21A H 0.2909 0.5201 -0.0045 0.109 Uiso 1 1 calc R U . . .
H21B H 0.2125 0.5646 -0.0153 0.109 Uiso 1 1 calc R U . . .
C22 C 0.1404(10) 0.5119(5) 0.0450(10) 0.098(3) Uani 1 1 d D U . . .
H22A H 0.1730 0.4845 0.0791 0.118 Uiso 1 1 calc R U . . .
H22B H 0.1034 0.5297 0.0869 0.118 Uiso 1 1 calc R U . . .
C23 C 0.0485(12) 0.4978(6) -0.0324(12) 0.107(3) Uani 1 1 d D U . . .
H23A H 0.0583 0.4668 -0.0534 0.129 Uiso 1 1 calc R U . . .
H23B H 0.0348 0.5191 -0.0849 0.129 Uiso 1 1 calc R U . . .
C24 C 0.2626(8) 0.4132(3) -0.0925(7) 0.046(2) Uani 1 1 d . U . . .
C25 C 0.2939(8) 0.3587(3) 0.0386(7) 0.0439(17) Uani 1 1 d . U . . .
H25A H 0.3723 0.3729 0.0533 0.053 Uiso 1 1 calc R U . . .
H25B H 0.3051 0.3258 0.0355 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2727(8) 0.4036(3) 0.1788(7) 0.0429(18) Uani 1 1 d . U . . .
C27 C 0.2293(8) 0.4330(3) 0.3255(6) 0.0418(16) Uani 1 1 d . U . . .
H27A H 0.3085 0.4459 0.3322 0.050 Uiso 1 1 calc R U . . .
H27B H 0.2287 0.4153 0.3817 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1722(8) 0.5139(3) 0.3024(7) 0.0456(18) Uani 1 1 d . U . . .
C30 C 0.0794(8) 0.5914(3) 0.3052(6) 0.0423(17) Uani 1 1 d . U . . .
H30A H 0.0500 0.6028 0.3581 0.051 Uiso 1 1 calc R U . . .
H30B H 0.1623 0.6007 0.3149 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0637(8) 0.6306(3) 0.1552(7) 0.0396(19) Uani 1 1 d . U . . .
C32 C -0.1108(8) 0.6228(3) 0.2059(7) 0.0417(18) Uani 1 1 d . U . . .
H32 H -0.1299 0.6401 0.2581 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0172(8) 0.5167(3) 0.3368(6) 0.0411(16) Uani 1 1 d . U . . .
H33A H -0.0292 0.5283 0.3971 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0286(7) 0.4669(3) 0.3453(6) 0.0395(15) Uani 1 1 d . U . . .
H34A H 0.0397 0.4556 0.4100 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1239(8) 0.3629(3) 0.2317(7) 0.0422(16) Uani 1 1 d . U . . .
H35 H 0.1449 0.3417 0.2852 0.051 Uiso 1 1 calc R U . . .
C36 C 0.1438(8) 0.3406(3) 0.1404(6) 0.0408(16) Uani 1 1 d . U . . .
H36 H 0.1714 0.3088 0.1518 0.049 Uiso 1 1 calc R U . . .
C37 C 0.1396(8) 0.3491(3) -0.1130(6) 0.0392(17) Uani 1 1 d . U . . .
H37 H 0.1661 0.3179 -0.1232 0.047 Uiso 1 1 calc R U . . .
C38 C -0.0039(9) 0.3215(3) -0.0138(7) 0.0439(18) Uani 1 1 d . U . . .
H38A H -0.0889 0.3153 -0.0283 0.053 Uiso 1 1 calc R U . . .
H38B H 0.0369 0.2923 -0.0120 0.053 Uiso 1 1 calc R U . . .
C39 C -0.0568(9) 0.3594(3) 0.1215(7) 0.0427(18) Uani 1 1 d . U . . .
C40 C -0.0631(8) 0.3919(3) 0.2766(7) 0.0411(16) Uani 1 1 d . U . . .
H40A H -0.1455 0.3818 0.2591 0.049 Uiso 1 1 calc R U . . .
H40B H -0.0282 0.3794 0.3384 0.049 Uiso 1 1 calc R U . . .
C41 C -0.1553(8) 0.4685(3) 0.2422(7) 0.0427(18) Uani 1 1 d . U . . .
C42 C -0.2155(8) 0.5499(3) 0.2481(7) 0.0419(17) Uani 1 1 d . U . . .
H42A H -0.2939 0.5366 0.2246 0.050 Uiso 1 1 calc R U . . .
H42B H -0.2166 0.5661 0.3061 0.050 Uiso 1 1 calc R U . . .
N1 N 0.6412(6) 0.6602(3) 0.3235(6) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.3228(7) 0.5588(3) 0.1139(6) 0.067(3) Uani 1 1 d D . . . .
H2A H 0.2777 0.5688 0.1519 0.080 Uiso 1 1 calc R U . . .
H2B H 0.3693 0.5365 0.1438 0.080 Uiso 1 1 calc R U . . .
N3 N 0.2306(6) 0.3745(2) -0.0513(5) 0.0385(18) Uani 1 1 d . . . . .
N4 N 0.2340(7) 0.3688(2) 0.1151(6) 0.0440(19) Uani 1 1 d . . . . .
N5 N 0.2035(7) 0.4029(3) 0.2443(5) 0.0466(19) Uani 1 1 d . . . . .
N6 N 0.1432(6) 0.4700(3) 0.3172(6) 0.0437(19) Uani 1 1 d . . . . .
N7 N 0.0749(6) 0.5419(2) 0.3062(5) 0.0412(19) Uani 1 1 d . . . . .
N8 N 0.0142(6) 0.6129(3) 0.2225(5) 0.0414(18) Uani 1 1 d . . . . .
N9 N -0.1915(6) 0.5826(3) 0.1795(5) 0.0427(19) Uani 1 1 d . . . . .
N10 N -0.1275(6) 0.5132(3) 0.2684(5) 0.0435(18) Uani 1 1 d . . . . .
N11 N -0.0606(6) 0.4413(2) 0.2825(5) 0.0380(17) Uani 1 1 d . . . . .
N12 N 0.0000(6) 0.3733(3) 0.2098(5) 0.0421(18) Uani 1 1 d . . . . .
N13 N 0.0291(6) 0.3422(2) 0.0782(5) 0.0414(18) Uani 1 1 d . . . . .
N14 N 0.0232(7) 0.3490(2) -0.0895(6) 0.0436(19) Uani 1 1 d . . . . .
O1 O 0.6681(7) 0.7442(2) 0.4790(6) 0.074(3) Uani 1 1 d . . . . .
O2 O 0.7262(7) 0.6865(3) 0.5741(5) 0.079(3) Uani 1 1 d . . . . .
O3 O -0.1381(6) 0.7743(2) 0.8028(5) 0.0596(19) Uani 1 1 d . . . . .
O4 O -0.0147(7) 0.7803(3) 0.9369(5) 0.066(2) Uani 1 1 d . . . . .
O5 O 0.1691(5) 0.6292(2) 0.1530(5) 0.0496(17) Uani 1 1 d . . . . .
O6 O 0.2673(5) 0.5280(2) 0.2868(5) 0.0501(17) Uani 1 1 d . . . . .
O7 O 0.3510(6) 0.4311(3) 0.1762(5) 0.061(2) Uani 1 1 d . . . . .
O8 O 0.3411(6) 0.4397(2) -0.0560(5) 0.0559(18) Uani 1 1 d . . . . .
O9 O -0.2523(6) 0.4554(2) 0.1930(5) 0.0547(18) Uani 1 1 d . . . . .
O10 O -0.1645(6) 0.3611(2) 0.0842(5) 0.0531(17) Uani 1 1 d . . . . .
O1W O 0.6009(10) 0.3675(4) 0.1233(9) 0.127(4) Uani 1 1 d . U . . .
O2W O 0.4967(14) 0.4954(5) 0.1341(13) 0.193(6) Uani 1 1 d . U . . .
O3W O -0.1735(12) 0.4722(5) 0.4704(10) 0.059(3) Uani 0.5 1 d . U P A 1
O4W O -0.3296(15) 0.4284(6) 0.4325(13) 0.088(4) Uani 0.5 1 d . U P B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CD1 O4 2.294(7) 4_675 ?
CD1 O2 2.343(7) . ?
CD1 N1 2.348(8) . ?
CD1 O1 2.354(7) . ?
CD1 O3 2.461(7) 4_675 ?
CD1 CL1 2.482(3) . ?
CD1 C1 2.652(9) . ?
CD1 C14 2.715(9) 4_675 ?
C1 O2 1.235(12) . ?
C1 O1 1.247(12) . ?
C1 C2 1.546(12) . ?
C2 C3 1.333(13) . ?
C2 C7 1.404(13) . ?
C3 C4 1.370(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.341(13) . ?
C5 C8 1.497(12) . ?
C6 C7 1.361(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.372(14) . ?
C8 C9 1.422(14) . ?
C9 C10 1.372(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(14) . ?
C11 C14 1.505(12) . ?
C12 C13 1.395(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.209(12) . ?
C14 O4 1.255(12) . ?
C14 CD1 2.715(9) 4_476 ?
C15 N1 1.317(12) . ?
C15 C16 1.431(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.334(15) . ?
C17 C20 1.462(15) . ?
C18 C19 1.382(16) . ?
C18 H18 0.9300 . ?
C19 N1 1.316(13) . ?
C19 H19 0.9300 . ?
C20 N2 1.466(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N2 1.492(8) . ?
C21 C22 1.508(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.420(18) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C23 1.62(3) 3_565 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O8 1.213(11) . ?
C24 N9 1.350(12) 3_565 ?
C24 N3 1.368(12) . ?
C25 N3 1.422(11) . ?
C25 N4 1.469(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O7 1.215(10) . ?
C26 N5 1.377(11) . ?
C26 N4 1.379(11) . ?
C27 N5 1.448(11) . ?
C27 N6 1.449(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 O6 1.238(10) . ?
C29 N6 1.352(11) . ?
C29 N7 1.397(11) . ?
C30 N8 1.413(11) . ?
C30 N7 1.443(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O5 1.221(10) . ?
C31 N8 1.347(11) . ?
C31 N14 1.354(12) 3_565 ?
C32 N8 1.433(11) . ?
C32 N9 1.491(11) . ?
C32 C37 1.552(13) 3_565 ?
C32 H32 0.9800 . ?
C33 N10 1.428(11) . ?
C33 N7 1.441(10) . ?
C33 C34 1.538(12) . ?
C33 H33A 0.9800 . ?
C34 N11 1.421(11) . ?
C34 N6 1.472(10) . ?
C34 H34A 0.9800 . ?
C35 N12 1.422(11) . ?
C35 N5 1.468(11) . ?
C35 C36 1.545(12) . ?
C35 H35 0.9800 . ?
C36 N13 1.422(11) . ?
C36 N4 1.436(11) . ?
C36 H36 0.9800 . ?
C37 N3 1.422(11) . ?
C37 N14 1.457(10) . ?
C37 C32 1.552(13) 3_565 ?
C37 H37 0.9800 . ?
C38 N13 1.441(11) . ?
C38 N14 1.454(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O10 1.236(11) . ?
C39 N12 1.366(12) . ?
C39 N13 1.384(11) . ?
C40 N11 1.443(10) . ?
C40 N12 1.447(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O9 1.242(11) . ?
C41 N11 1.366(12) . ?
C41 N10 1.372(11) . ?
C42 N9 1.452(11) . ?
C42 N10 1.458(11) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N9 C24 1.350(12) 3_565 ?
N14 C31 1.354(12) 3_565 ?
O3 CD1 2.461(7) 4_476 ?
O4 CD1 2.294(7) 4_476 ?

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
O4 CD1 O2 122.7(3) 4_675 . ?
O4 CD1 N1 135.3(3) 4_675 . ?
O2 CD1 N1 101.9(3) . . ?
O4 CD1 O1 114.3(3) 4_675 . ?
O2 CD1 O1 55.5(3) . . ?
N1 CD1 O1 89.3(3) . . ?
O4 CD1 O3 53.6(3) 4_675 4_675 ?
O2 CD1 O3 158.2(3) . 4_675 ?
N1 CD1 O3 84.9(3) . 4_675 ?
O1 CD1 O3 104.5(2) . 4_675 ?
O4 CD1 CL1 88.8(2) 4_675 . ?
O2 CD1 CL1 90.1(2) . . ?
N1 CD1 CL1 91.9(2) . . ?
O1 CD1 CL1 144.93(18) . . ?
O3 CD1 CL1 110.52(17) 4_675 . ?
O4 CD1 C1 125.8(3) 4_675 . ?
O2 CD1 C1 27.8(3) . . ?
N1 CD1 C1 93.1(3) . . ?
O1 CD1 C1 28.1(3) . . ?
O3 CD1 C1 132.5(3) 4_675 . ?
CL1 CD1 C1 117.0(3) . . ?
O4 CD1 C14 27.4(3) 4_675 4_675 ?
O2 CD1 C14 147.5(3) . 4_675 ?
N1 CD1 C14 109.0(3) . 4_675 ?
O1 CD1 C14 114.3(3) . 4_675 ?
O3 CD1 C14 26.4(3) 4_675 4_675 ?
CL1 CD1 C14 98.3(2) . 4_675 ?
C1 CD1 C14 137.7(3) . 4_675 ?
O2 C1 O1 123.4(9) . . ?
O2 C1 C2 119.3(9) . . ?
O1 C1 C2 117.2(9) . . ?
O2 C1 CD1 62.1(5) . . ?
O1 C1 CD1 62.6(5) . . ?
C2 C1 CD1 164.1(7) . . ?
C3 C2 C7 119.0(8) . . ?
C3 C2 C1 122.1(9) . . ?
C7 C2 C1 118.8(9) . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 120.9(9) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 117.0(9) . . ?
C6 C5 C8 121.7(9) . . ?
C4 C5 C8 121.2(9) . . ?
C5 C6 C7 123.3(10) . . ?
C5 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C2 118.6(9) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
C13 C8 C9 117.9(8) . . ?
C13 C8 C5 120.4(9) . . ?
C9 C8 C5 121.7(9) . . ?
C10 C9 C8 121.2(10) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.3(10) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.5(8) . . ?
C10 C11 C14 121.1(9) . . ?
C12 C11 C14 119.3(9) . . ?
C13 C12 C11 119.0(10) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C8 C13 C12 122.0(10) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O3 C14 O4 121.3(9) . . ?
O3 C14 C11 120.1(10) . . ?
O4 C14 C11 118.6(9) . . ?
O3 C14 CD1 65.0(5) . 4_476 ?
O4 C14 CD1 57.2(5) . 4_476 ?
C11 C14 CD1 167.5(7) . 4_476 ?
N1 C15 C16 120.1(11) . . ?
N1 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.7(11) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 116.5(11) . . ?
C18 C17 C20 118.0(11) . . ?
C16 C17 C20 125.2(11) . . ?
C17 C18 C19 121.2(12) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
N1 C19 C18 123.1(11) . . ?
N1 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
C17 C20 N2 116.9(9) . . ?
C17 C20 H20A 108.1 . . ?
N2 C20 H20A 108.1 . . ?
C17 C20 H20B 108.1 . . ?
N2 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
N2 C21 C22 113.9(8) . . ?
N2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N2 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 119.2(12) . . ?
C23 C22 H22A 107.5 . . ?
C21 C22 H22A 107.5 . . ?
C23 C22 H22B 107.5 . . ?
C21 C22 H22B 107.5 . . ?
H22A C22 H22B 107.0 . . ?
C22 C23 C23 90.0(14) . 3_565 ?
C22 C23 H23A 113.6 . . ?
C23 C23 H23A 113.6 3_565 . ?
C22 C23 H23B 113.6 . . ?
C23 C23 H23B 113.6 3_565 . ?
H23A C23 H23B 110.9 . . ?
O8 C24 N9 125.8(10) . 3_565 ?
O8 C24 N3 125.4(10) . . ?
N9 C24 N3 108.8(8) 3_565 . ?
N3 C25 N4 113.9(7) . . ?
N3 C25 H25A 108.8 . . ?
N4 C25 H25A 108.8 . . ?
N3 C25 H25B 108.8 . . ?
N4 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O7 C26 N5 125.6(9) . . ?
O7 C26 N4 126.3(8) . . ?
N5 C26 N4 108.0(8) . . ?
N5 C27 N6 111.9(8) . . ?
N5 C27 H27A 109.2 . . ?
N6 C27 H27A 109.2 . . ?
N5 C27 H27B 109.2 . . ?
N6 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O6 C29 N6 127.2(9) . . ?
O6 C29 N7 124.4(9) . . ?
N6 C29 N7 108.5(7) . . ?
N8 C30 N7 115.9(8) . . ?
N8 C30 H30A 108.3 . . ?
N7 C30 H30A 108.3 . . ?
N8 C30 H30B 108.3 . . ?
N7 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
O5 C31 N8 126.5(9) . . ?
O5 C31 N14 125.0(9) . 3_565 ?
N8 C31 N14 108.5(8) . 3_565 ?
N8 C32 N9 115.2(7) . . ?
N8 C32 C37 105.1(7) . 3_565 ?
N9 C32 C37 101.1(7) . 3_565 ?
N8 C32 H32 111.6 . . ?
N9 C32 H32 111.6 . . ?
C37 C32 H32 111.6 3_565 . ?
N10 C33 N7 114.8(7) . . ?
N10 C33 C34 102.8(7) . . ?
N7 C33 C34 104.0(7) . . ?
N10 C33 H33A 111.6 . . ?
N7 C33 H33A 111.6 . . ?
C34 C33 H33A 111.6 . . ?
N11 C34 N6 114.4(7) . . ?
N11 C34 C33 105.0(7) . . ?
N6 C34 C33 103.5(7) . . ?
N11 C34 H34A 111.2 . . ?
N6 C34 H34A 111.2 . . ?
C33 C34 H34A 111.2 . . ?
N12 C35 N5 115.0(7) . . ?
N12 C35 C36 103.6(7) . . ?
N5 C35 C36 103.3(7) . . ?
N12 C35 H35 111.4 . . ?
N5 C35 H35 111.4 . . ?
C36 C35 H35 111.4 . . ?
N13 C36 N4 116.0(8) . . ?
N13 C36 C35 103.8(7) . . ?
N4 C36 C35 103.9(7) . . ?
N13 C36 H36 110.9 . . ?
N4 C36 H36 110.9 . . ?
C35 C36 H36 110.9 . . ?
N3 C37 N14 115.9(7) . . ?
N3 C37 C32 105.0(7) . 3_565 ?
N14 C37 C32 100.5(7) . 3_565 ?
N3 C37 H37 111.5 . . ?
N14 C37 H37 111.5 . . ?
C32 C37 H37 111.5 3_565 . ?
N13 C38 N14 115.0(7) . . ?
N13 C38 H38A 108.5 . . ?
N14 C38 H38A 108.5 . . ?
N13 C38 H38B 108.5 . . ?
N14 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
O10 C39 N12 128.2(9) . . ?
O10 C39 N13 124.3(9) . . ?
N12 C39 N13 107.5(8) . . ?
N11 C40 N12 114.0(7) . . ?
N11 C40 H40A 108.8 . . ?
N12 C40 H40A 108.8 . . ?
N11 C40 H40B 108.8 . . ?
N12 C40 H40B 108.8 . . ?
H40A C40 H40B 107.6 . . ?
O9 C41 N11 126.5(9) . . ?
O9 C41 N10 125.0(9) . . ?
N11 C41 N10 108.5(8) . . ?
N9 C42 N10 112.8(7) . . ?
N9 C42 H42A 109.0 . . ?
N10 C42 H42A 109.0 . . ?
N9 C42 H42B 109.0 . . ?
N10 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C19 N1 C15 119.3(9) . . ?
C19 N1 CD1 119.4(7) . . ?
C15 N1 CD1 120.4(7) . . ?
C20 N2 C21 113.4(7) . . ?
C20 N2 H2A 108.9 . . ?
C21 N2 H2A 108.9 . . ?
C20 N2 H2B 108.9 . . ?
C21 N2 H2B 108.9 . . ?
H2A N2 H2B 107.7 . . ?
C24 N3 C37 112.5(8) . . ?
C24 N3 C25 122.6(8) . . ?
C37 N3 C25 124.4(7) . . ?
C26 N4 C36 112.8(7) . . ?
C26 N4 C25 121.6(7) . . ?
C36 N4 C25 125.1(7) . . ?
C26 N5 C27 121.1(8) . . ?
C26 N5 C35 111.5(7) . . ?
C27 N5 C35 126.1(7) . . ?
C29 N6 C27 121.9(7) . . ?
C29 N6 C34 111.8(7) . . ?
C27 N6 C34 124.8(7) . . ?
C29 N7 C33 111.6(7) . . ?
C29 N7 C30 123.5(7) . . ?
C33 N7 C30 122.8(7) . . ?
C31 N8 C30 124.2(7) . . ?
C31 N8 C32 112.0(8) . . ?
C30 N8 C32 123.5(7) . . ?
C24 N9 C42 122.5(8) 3_565 . ?
C24 N9 C32 112.3(8) 3_565 . ?
C42 N9 C32 122.9(8) . . ?
C41 N10 C33 112.1(8) . . ?
C41 N10 C42 122.2(8) . . ?
C33 N10 C42 123.7(7) . . ?
C41 N11 C34 111.2(7) . . ?
C41 N11 C40 123.4(7) . . ?
C34 N11 C40 124.3(7) . . ?
C39 N12 C35 112.8(7) . . ?
C39 N12 C40 122.7(8) . . ?
C35 N12 C40 124.1(8) . . ?
C39 N13 C36 112.1(7) . . ?
C39 N13 C38 120.9(8) . . ?
C36 N13 C38 126.2(8) . . ?
C31 N14 C38 121.8(7) 3_565 . ?
C31 N14 C37 113.7(7) 3_565 . ?
C38 N14 C37 123.3(8) . . ?
C1 O1 CD1 89.4(6) . . ?
C1 O2 CD1 90.2(6) . . ?
C14 O3 CD1 88.6(6) . 4_476 ?
C14 O4 CD1 95.4(6) . 4_476 ?

_refine_diff_density_max         1.997
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1052459'
_audit_update_record             
;
2016-01-29 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H40 Cl N14 O13 Zn'
_chemical_formula_weight         965.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.218(5)
_cell_length_b                   16.432(5)
_cell_length_c                   17.815(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 104.505(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4029(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    20478
_cell_measurement_theta_min      1.930
_cell_measurement_theta_max      24.995

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.761
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            20478
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7080
_reflns_number_gt                4330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H31a,H31b} of C31, {H33a,H33b} of C33, {H35a,H35b} of C35,
   {H14a,H14b} of C14, {H15a,H15b} of C15, {H16a,H16b} of C16A, {H16c,H16d} of
  C16B, {H19a,H19b} of C19, {H21a,H21b} of C21, {H23a,H23b} of C23, All N(H,H)
  groups
 At 1.5 times of:
  {H17a,H17b} of C17A, {H17c,H17d} of C17B
2. Restrained distances
 N2-C14 = N2-C15
 1.47 with sigma of 0.01
 C11-C14 = C15-C16A = C15-C16B
 1.54 with sigma of 0.01
 C15-C16A = C15-C16B
 1.54 with sigma of 0.01
 C16A-C17A = C16B-C17B
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 ∼ C2 ∼ C3 ∼ C4 ∼ C5 ∼ C6 ∼ C7 ∼ C8 ∼ C9
∼ C10 ∼ C11 ∼ C12 ∼ C13 ∼ C14 ∼ C15 ∼ C16A ∼
C17A ∼ C16B ∼ C17B ∼ C18 ∼ C19 ∼ C20 ∼ C21 ∼ C22
∼ C23 ∼ C24 ∼ C25 ∼ C26 ∼ C27 ∼ C28 ∼ C29 ∼ C30
∼ C31 ∼ C32 ∼ C33 ∼ C34 ∼ C35: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.03
Uanis(O3W) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: C16A(0.5) H16a(0.5) H16b(0.5) C17A(0.6) H17a(0.6) H17b(0.6)
 C16B(0.5) H16c(0.5) H16d(0.5) C17B(0.4) H17c(0.4) H17d(0.4)
5.a Riding coordinates:
 C15(H15a,H15b), C16A(H16a,H16b), C17A(H17a,H17b), C16B(H16c,H16d), C17B(H17c,
 H17d)
5.b Ternary CH refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
5.c Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), C14(H14a,H14b), C19(H19a,H19b), C21(H21a,H21b), C23(H23a,H23b),
 C31(H31a,H31b), C33(H33a,H33b), C35(H35a,H35b)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)

;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0761P)²+1.5664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7080
_refine_ls_number_parameters     595
_refine_ls_number_restraints     677
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.29854(4) 0.98770(3) 1.11437(3) 0.03963(19) Uani 1 1 d . . . . .
Cl1 Cl 0.14422(10) 1.00874(9) 1.12065(8) 0.0568(4) Uani 1 1 d . . . . .
O1 O 0.3538(2) 0.9083(2) 1.1929(2) 0.0554(10) Uani 1 1 d . . . . .
O2 O 0.4907(3) 0.8958(3) 1.1562(3) 0.0817(14) Uani 1 1 d . . . . .
O3 O 0.6173(3) 0.6054(2) 1.2648(2) 0.0607(10) Uani 1 1 d . . . . .
O4 O 0.6284(3) 0.58689(19) 1.38954(19) 0.0510(9) Uani 1 1 d . . . . .
O5 O 0.3142(2) 0.5972(2) 1.02802(19) 0.0511(9) Uani 1 1 d . . . . .
O6 O 0.1587(3) 0.7527(2) 1.03246(19) 0.0518(9) Uani 1 1 d . . . . .
O7 O -0.2940(2) 0.5933(2) 0.86248(19) 0.0478(9) Uani 1 1 d . . . . .
O8 O -0.1448(2) 0.61589(19) 0.75592(18) 0.0406(8) Uani 1 1 d . . . . .
O9 O 0.0142(2) 0.44365(19) 0.76025(17) 0.0403(8) Uani 1 1 d . . . . .
O10 O 0.0099(2) 0.26842(19) 0.85541(18) 0.0466(9) Uani 1 1 d . . . . .
O1W O 0.2261(3) 0.7683(2) 0.2005(2) 0.0719(12) Uani 1 1 d . U . . .
H1 H 0.2646 0.8085 0.2044 0.086 Uiso 1 1 d R U . . .
H2 H 0.2023 0.7588 0.1526 0.086 Uiso 1 1 d R U . . .
O2W O 0.6730(3) 0.8332(3) 0.1399(3) 0.1008(16) Uani 1 1 d . U . . .
H4 H 0.6217 0.8539 0.1481 0.121 Uiso 1 1 d R U . . .
H3 H 0.7215 0.8502 0.1746 0.121 Uiso 1 1 d R U . . .
O3W O 0.4917(4) 0.4114(4) 0.8866(3) 0.131(2) Uani 1 1 d . U . . .
H5 H 0.4730 0.4037 0.8379 0.157 Uiso 1 1 d R U . . .
H6 H 0.5531 0.4060 0.9008 0.157 Uiso 1 1 d R U . . .
N1 N 0.2873(3) 0.9548(2) 1.0006(2) 0.0404(10) Uani 1 1 d . . . . .
N2 N 0.1838(4) 0.9582(3) 0.7041(2) 0.0753(16) Uani 1 1 d D . . . .
H2A H 0.1344 0.9523 0.7259 0.090 Uiso 1 1 calc R U . A 1
H2B H 0.1932 1.0114 0.6999 0.090 Uiso 1 1 calc R U . A 1
N3 N 0.1706(3) 0.3055(2) 0.8975(2) 0.0362(9) Uani 1 1 d . . . . .
N4 N 0.1743(3) 0.4317(2) 0.8280(2) 0.0365(9) Uani 1 1 d . . . . .
N5 N 0.1153(2) 0.5550(2) 0.7958(2) 0.0330(9) Uani 1 1 d . . . . .
N6 N 0.0095(3) 0.6685(2) 0.7953(2) 0.0330(9) Uani 1 1 d . . . . .
N7 N -0.1095(3) 0.7306(2) 0.8323(2) 0.0357(9) Uani 1 1 d . . . . .
N8 N -0.2244(3) 0.7147(2) 0.9110(2) 0.0376(9) Uani 1 1 d . . . . .
N9 N -0.2796(3) 0.6330(2) 0.9893(2) 0.0368(9) Uani 1 1 d . . . . .
N10 N -0.1054(3) 0.7674(2) 1.0241(2) 0.0399(10) Uani 1 1 d . . . . .
N11 N 0.0118(3) 0.7794(2) 0.9464(2) 0.0378(9) Uani 1 1 d . . . . .
N12 N 0.1319(3) 0.7302(2) 0.9011(2) 0.0422(10) Uani 1 1 d . . . . .
N13 N 0.2411(3) 0.6171(2) 0.8986(2) 0.0384(9) Uani 1 1 d . . . . .
N14 N 0.2874(3) 0.4924(2) 0.9395(2) 0.0415(10) Uani 1 1 d . . . . .
C1 C 0.4397(4) 0.8816(3) 1.2019(3) 0.0499(12) Uani 1 1 d . U . . .
C2 C 0.4748(3) 0.8295(3) 1.2723(3) 0.0430(11) Uani 1 1 d . U . . .
C3 C 0.5228(3) 0.7566(3) 1.2681(3) 0.0425(11) Uani 1 1 d . U . . .
H3A H 0.5377 0.7420 1.2219 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5488(3) 0.7050(3) 1.3320(3) 0.0395(10) Uani 1 1 d . U . . .
C5 C 0.5283(3) 0.7287(3) 1.4007(3) 0.0438(11) Uani 1 1 d . U . . .
H5A H 0.5452 0.6949 1.4438 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4830(3) 0.8025(3) 1.4060(3) 0.0466(11) Uani 1 1 d . U . . .
H6A H 0.4706 0.8187 1.4526 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4566(3) 0.8515(3) 1.3415(3) 0.0488(12) Uani 1 1 d . U . . .
H7 H 0.4256 0.9007 1.3450 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6004(3) 0.6268(3) 1.3269(3) 0.0425(11) Uani 1 1 d . U . . .
C9 C 0.3660(4) 0.9478(4) 0.9735(3) 0.0581(13) Uani 1 1 d . U . . .
H9 H 0.4265 0.9481 1.0090 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3631(4) 0.9402(4) 0.8954(3) 0.0582(13) Uani 1 1 d . U . . .
H10 H 0.4204 0.9373 0.8793 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2741(4) 0.9371(3) 0.8418(3) 0.0535(12) Uani 1 1 d D U . . .
C12 C 0.1919(4) 0.9432(3) 0.8699(3) 0.0604(14) Uani 1 1 d . U . . .
H12 H 0.1304 0.9412 0.8361 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2022(4) 0.9524(3) 0.9490(3) 0.0527(12) Uani 1 1 d . U . . .
H13 H 0.1462 0.9572 0.9668 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2708(4) 0.9244(4) 0.7573(3) 0.0708(15) Uani 1 1 d D U . . .
H14A H 0.3278 0.9493 0.7464 0.085 Uiso 1 1 calc R U . . .
H14B H 0.2737 0.8665 0.7475 0.085 Uiso 1 1 calc R U . . .
C15A C 0.1550(5) 0.9251(4) 0.6275(3) 0.0769(14) Uani 0.5 1 d D U P B 1
H15A H 0.2125 0.9274 0.6077 0.092 Uiso 0.5 1 calc R U P B 1
H15B H 0.1428 0.8679 0.6344 0.092 Uiso 0.5 1 calc R U P B 1
C16A C 0.0771(14) 0.9517(11) 0.5655(9) 0.090(3) Uani 0.5 1 d D U P B 1
H16A H 0.0218 0.9380 0.5857 0.108 Uiso 0.5 1 calc R U P B 1
H16B H 0.0834 1.0103 0.5715 0.108 Uiso 0.5 1 calc R U P B 1
C17A C 0.0436(11) 0.9469(9) 0.5011(7) 0.090(3) Uani 0.5 1 d . U P B 1
H17B H 0.0907 0.9638 0.4739 0.135 Uiso 0.5 1 d R U P B 1
H17C H 0.0255 0.8914 0.4882 0.135 Uiso 0.5 1 d R U P B 1
C15B C 0.1550(5) 0.9251(4) 0.6275(3) 0.0769(14) Uani 0.5 1 d D U P B -1
H15C H 0.1322 0.8697 0.6293 0.092 Uiso 0.5 1 calc R U P B -1
H15D H 0.2095 0.9247 0.6040 0.092 Uiso 0.5 1 calc R U P B -1
C16B C 0.0779(13) 0.9757(10) 0.5830(9) 0.082(3) Uani 0.5 1 d D U P B -1
H16C H 0.0574 0.9391 0.5391 0.099 Uiso 0.5 1 calc R U P B -1
H16D H 0.0315 0.9654 0.6135 0.099 Uiso 0.5 1 calc R U P B -1
C17B C 0.0473(12) 1.0242(9) 0.5573(9) 0.095(3) Uani 0.5 1 d . U P B -1
C18 C 0.0867(4) 0.2693(3) 0.9044(3) 0.0356(11) Uani 1 1 d . U . . .
C19 C 0.1793(4) 0.3443(3) 0.8273(3) 0.0404(11) Uani 1 1 d . U . . .
H19A H 0.1280 0.3242 0.7847 0.048 Uiso 1 1 calc R U . . .
H19B H 0.2408 0.3285 0.8173 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0934(3) 0.4743(3) 0.7914(2) 0.0344(10) Uani 1 1 d . U . . .
C21 C 0.0533(3) 0.6154(3) 0.7491(2) 0.0359(10) Uani 1 1 d . U . . .
H21A H 0.0913 0.6476 0.7218 0.043 Uiso 1 1 calc R U . . .
H21B H 0.0026 0.5882 0.7107 0.043 Uiso 1 1 calc R U . . .
C22 C -0.0868(3) 0.6664(3) 0.7912(3) 0.0337(10) Uani 1 1 d . U . . .
C23 C -0.2073(3) 0.7457(3) 0.8404(3) 0.0365(10) Uani 1 1 d . U . . .
H23A H -0.2189 0.8040 0.8382 0.044 Uiso 1 1 calc R U . . .
H23B H -0.2535 0.7211 0.7969 0.044 Uiso 1 1 calc R U . . .
C24 C -0.2682(3) 0.6415(3) 0.9153(3) 0.0358(10) Uani 1 1 d . U . . .
C25 C -0.2507(3) 0.7056(3) 1.0360(2) 0.0378(11) Uani 1 1 d . U . . .
H25 H -0.3062 0.7316 1.0497 0.045 Uiso 1 1 calc R U . . .
C26 C -0.2067(3) 0.7608(3) 0.9820(3) 0.0382(11) Uani 1 1 d . U . . .
H26 H -0.2384 0.8142 0.9740 0.046 Uiso 1 1 calc R U . . .
C27 C -0.0269(3) 0.7822(3) 0.8635(2) 0.0357(10) Uani 1 1 d . U . . .
H27 H -0.0392 0.8384 0.8450 0.043 Uiso 1 1 calc R U . . .
C28 C 0.0550(3) 0.7422(3) 0.8321(3) 0.0379(10) Uani 1 1 d . U . . .
H28 H 0.0756 0.7778 0.7951 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2180(3) 0.5697(3) 0.8281(3) 0.0355(10) Uani 1 1 d . U . . .
H29 H 0.2493 0.5916 0.7893 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2570(3) 0.4837(3) 0.8560(3) 0.0362(10) Uani 1 1 d . U . . .
H30 H 0.3114 0.4681 0.8345 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3409(3) 0.4298(3) 0.9909(3) 0.0433(11) Uani 1 1 d . U . . .
H31A H 0.3870 0.4045 0.9661 0.052 Uiso 1 1 calc R U . . .
H31B H 0.3777 0.4554 1.0382 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2835(3) 0.5715(3) 0.9630(3) 0.0373(10) Uani 1 1 d . U . . .
C33 C 0.2294(3) 0.7046(3) 0.9015(3) 0.0417(11) Uani 1 1 d . U . . .
H33A H 0.2740 0.7253 0.9480 0.050 Uiso 1 1 calc R U . . .
H33B H 0.2472 0.7287 0.8573 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1055(4) 0.7529(3) 0.9669(3) 0.0406(11) Uani 1 1 d . U . . .
C35 C -0.0354(4) 0.8176(3) 1.0008(3) 0.0423(11) Uani 1 1 d . U . . .
H35A H 0.0140 0.8334 1.0466 0.051 Uiso 1 1 calc R U . . .
H35B H -0.0675 0.8668 0.9773 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.930(3) . ?
Zn1 O4 1.943(3) 2_657 ?
Zn1 N1 2.065(4) . ?
Zn1 Cl1 2.2516(16) . ?
O1 C1 1.270(6) . ?
O2 C1 1.240(6) . ?
O3 C8 1.240(6) . ?
O4 C8 1.270(6) . ?
O4 Zn1 1.943(3) 2_647 ?
O5 C32 1.207(5) . ?
O6 C34 1.223(5) . ?
O7 C24 1.215(5) . ?
O8 C22 1.228(5) . ?
O9 C20 1.231(5) . ?
O10 C18 1.216(5) . ?
O1W H1 0.8499 . ?
O1W H2 0.8501 . ?
O2W H4 0.8500 . ?
O2W H3 0.8501 . ?
O3W H5 0.8500 . ?
O3W H6 0.8500 . ?
N1 C13 1.324(6) . ?
N1 C9 1.330(6) . ?
N2 C15B 1.429(6) . ?
N2 C15A 1.429(6) . ?
N2 C14 1.467(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C18 1.367(6) . ?
N3 C25 1.435(5) 3_567 ?
N3 C19 1.435(5) . ?
N4 C20 1.365(5) . ?
N4 C19 1.437(6) . ?
N4 C30 1.438(6) . ?
N5 C20 1.360(6) . ?
N5 C21 1.444(5) . ?
N5 C29 1.449(5) . ?
N6 C22 1.353(5) . ?
N6 C21 1.444(5) . ?
N6 C28 1.450(6) . ?
N7 C22 1.368(6) . ?
N7 C27 1.443(6) . ?
N7 C23 1.454(5) . ?
N8 C24 1.365(6) . ?
N8 C23 1.433(5) . ?
N8 C26 1.442(6) . ?
N9 C24 1.375(6) . ?
N9 C31 1.450(6) 3_567 ?
N9 C25 1.454(6) . ?
N10 C18 1.374(5) 3_567 ?
N10 C35 1.432(6) . ?
N10 C26 1.451(6) . ?
N11 C34 1.361(6) . ?
N11 C27 1.443(5) . ?
N11 C35 1.452(6) . ?
N12 C34 1.369(6) . ?
N12 C28 1.439(6) . ?
N12 C33 1.448(6) . ?
N13 C32 1.376(6) . ?
N13 C29 1.444(5) . ?
N13 C33 1.449(6) . ?
N14 C32 1.371(6) . ?
N14 C30 1.448(6) . ?
N14 C31 1.457(5) . ?
C1 C2 1.497(7) . ?
C2 C7 1.369(7) . ?
C2 C3 1.391(6) . ?
C3 C4 1.393(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(6) . ?
C4 C8 1.494(7) . ?
C5 C6 1.387(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.376(7) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.388(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(7) . ?
C11 C14 1.509(6) . ?
C12 C13 1.389(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15A C16A 1.423(9) . ?
C15A C16B 1.444(9) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A C16B 0.50(2) . ?
C16A C17A 1.129(16) . ?
C16A C17B 1.26(2) . ?
C16A C15B 1.423(9) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C16B 1.494(18) . ?
C17A C17B 1.610(19) . ?
C17A H17B 0.9601 . ?
C17A H17C 0.9600 . ?
C15B C16B 1.444(9) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B C17B 0.967(17) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C18 N10 1.374(5) 3_567 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 N3 1.435(5) 3_567 ?
C25 C26 1.562(6) . ?
C25 H25 0.9800 . ?
C26 H26 0.9800 . ?
C27 C28 1.557(6) . ?
C27 H27 0.9800 . ?
C28 H28 0.9800 . ?
C29 C30 1.554(6) . ?
C29 H29 0.9800 . ?
C30 H30 0.9800 . ?
C31 N9 1.450(6) 3_567 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 117.94(15) . 2_657 ?
O1 Zn1 N1 116.89(16) . . ?
O4 Zn1 N1 95.46(15) 2_657 . ?
O1 Zn1 Cl1 107.00(11) . . ?
O4 Zn1 Cl1 114.15(11) 2_657 . ?
N1 Zn1 Cl1 104.61(12) . . ?
C1 O1 Zn1 121.9(3) . . ?
C8 O4 Zn1 117.1(3) . 2_647 ?
H1 O1W H2 108.1 . . ?
H4 O2W H3 108.6 . . ?
H5 O3W H6 108.9 . . ?
C13 N1 C9 116.9(4) . . ?
C13 N1 Zn1 121.4(3) . . ?
C9 N1 Zn1 120.9(3) . . ?
C15B N2 C15A 0.0 . . ?
C15B N2 C14 117.8(4) . . ?
C15A N2 C14 117.8(4) . . ?
C15B N2 H2A 107.9 . . ?
C15A N2 H2A 107.9 . . ?
C14 N2 H2A 107.9 . . ?
C15B N2 H2B 107.9 . . ?
C15A N2 H2B 107.9 . . ?
C14 N2 H2B 107.9 . . ?
H2A N2 H2B 107.2 . . ?
C18 N3 C25 113.6(4) . 3_567 ?
C18 N3 C19 122.7(4) . . ?
C25 N3 C19 123.5(4) 3_567 . ?
C20 N4 C19 123.1(4) . . ?
C20 N4 C30 112.2(4) . . ?
C19 N4 C30 124.0(4) . . ?
C20 N5 C21 122.6(4) . . ?
C20 N5 C29 112.3(4) . . ?
C21 N5 C29 121.5(4) . . ?
C22 N6 C21 122.0(4) . . ?
C22 N6 C28 112.1(4) . . ?
C21 N6 C28 123.8(4) . . ?
C22 N7 C27 112.3(4) . . ?
C22 N7 C23 123.0(4) . . ?
C27 N7 C23 124.6(4) . . ?
C24 N8 C23 122.9(4) . . ?
C24 N8 C26 113.3(4) . . ?
C23 N8 C26 123.5(4) . . ?
C24 N9 C31 121.9(4) . 3_567 ?
C24 N9 C25 112.4(4) . . ?
C31 N9 C25 123.0(4) 3_567 . ?
C18 N10 C35 122.3(4) 3_567 . ?
C18 N10 C26 112.5(4) 3_567 . ?
C35 N10 C26 124.4(4) . . ?
C34 N11 C27 112.4(4) . . ?
C34 N11 C35 123.0(4) . . ?
C27 N11 C35 123.2(4) . . ?
C34 N12 C28 112.4(4) . . ?
C34 N12 C33 122.9(4) . . ?
C28 N12 C33 124.4(4) . . ?
C32 N13 C29 112.8(4) . . ?
C32 N13 C33 122.7(4) . . ?
C29 N13 C33 124.2(4) . . ?
C32 N14 C30 112.5(4) . . ?
C32 N14 C31 122.1(4) . . ?
C30 N14 C31 123.4(4) . . ?
O2 C1 O1 123.6(5) . . ?
O2 C1 C2 122.1(5) . . ?
O1 C1 C2 114.3(5) . . ?
C7 C2 C3 118.8(5) . . ?
C7 C2 C1 120.4(5) . . ?
C3 C2 C1 120.7(5) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 C8 120.8(5) . . ?
C3 C4 C8 120.5(4) . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 119.2(5) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C2 C7 C6 121.6(5) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
O3 C8 O4 123.3(5) . . ?
O3 C8 C4 120.4(5) . . ?
O4 C8 C4 116.2(5) . . ?
N1 C9 C10 123.7(5) . . ?
N1 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 117.2(5) . . ?
C10 C11 C14 119.3(5) . . ?
C12 C11 C14 123.5(5) . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N1 C13 C12 123.6(5) . . ?
N1 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N2 C14 C11 113.7(5) . . ?
N2 C14 H14A 108.8 . . ?
C11 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16A C15A N2 127.3(8) . . ?
C16A C15A C16B 20.1(9) . . ?
N2 C15A C16B 107.6(8) . . ?
C16A C15A H15A 105.5 . . ?
N2 C15A H15A 105.5 . . ?
C16B C15A H15A 111.7 . . ?
C16A C15A H15B 105.5 . . ?
N2 C15A H15B 105.5 . . ?
C16B C15A H15B 119.5 . . ?
H15A C15A H15B 106.1 . . ?
C16B C16A C17A 129(3) . . ?
C16B C16A C17B 44(2) . . ?
C17A C16A C17B 84.5(13) . . ?
C16B C16A C15B 82.3(16) . . ?
C17A C16A C15B 144.7(18) . . ?
C17B C16A C15B 123.6(14) . . ?
C16B C16A C15A 82.3(16) . . ?
C17A C16A C15A 144.7(18) . . ?
C17B C16A C15A 123.6(14) . . ?
C15B C16A C15A 0.0 . . ?
C16B C16A H16A 81.1 . . ?
C17A C16A H16A 100.7 . . ?
C17B C16A H16A 88.9 . . ?
C15B C16A H16A 100.7 . . ?
C15A C16A H16A 100.7 . . ?
C16B C16A H16B 33.2 . . ?
C17A C16A H16B 100.7 . . ?
C17B C16A H16B 25.1 . . ?
C15B C16A H16B 100.7 . . ?
C15A C16A H16B 100.7 . . ?
H16A C16A H16B 104.4 . . ?
C16A C17A C16B 15.2(10) . . ?
C16A C17A C17B 51.2(10) . . ?
C16B C17A C17B 36.1(7) . . ?
C16A C17A H17B 108.8 . . ?
C16B C17A H17B 107.6 . . ?
C17B C17A H17B 99.6 . . ?
C16A C17A H17C 109.2 . . ?
C16B C17A H17C 122.4 . . ?
C17B C17A H17C 149.7 . . ?
H17B C17A H17C 109.5 . . ?
C16A C15B N2 127.3(8) . . ?
C16A C15B C16B 20.1(9) . . ?
N2 C15B C16B 107.6(8) . . ?
C16A C15B H15C 96.5 . . ?
N2 C15B H15C 110.2 . . ?
C16B C15B H15C 110.2 . . ?
C16A C15B H15D 102.5 . . ?
N2 C15B H15D 110.2 . . ?
C16B C15B H15D 110.2 . . ?
H15C C15B H15D 108.5 . . ?
C16A C16B C17B 115(3) . . ?
C16A C16B C15A 77.6(16) . . ?
C17B C16B C15A 158(2) . . ?
C16A C16B C15B 77.6(16) . . ?
C17B C16B C15B 158(2) . . ?
C15A C16B C15B 0.0 . . ?
C16A C16B C17A 36(2) . . ?
C17B C16B C17A 78.5(13) . . ?
C15A C16B C17A 111.9(11) . . ?
C15B C16B C17A 111.9(11) . . ?
C16A C16B H16C 19.4 . . ?
C17B C16B H16C 96.9 . . ?
C15A C16B H16C 96.9 . . ?
C15B C16B H16C 96.9 . . ?
C17A C16B H16C 19.9 . . ?
C16A C16B H16D 107.4 . . ?
C17B C16B H16D 96.9 . . ?
C15A C16B H16D 96.9 . . ?
C15B C16B H16D 96.9 . . ?
C17A C16B H16D 113.0 . . ?
H16C C16B H16D 103.5 . . ?
C16B C17B C16A 21.2(13) . . ?
C16B C17B C17A 65.4(14) . . ?
C16A C17B C17A 44.3(8) . . ?
O10 C18 N3 126.0(4) . . ?
O10 C18 N10 126.3(5) . 3_567 ?
N3 C18 N10 107.7(4) . 3_567 ?
N3 C19 N4 114.9(4) . . ?
N3 C19 H19A 108.6 . . ?
N4 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
N4 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
O9 C20 N5 126.5(4) . . ?
O9 C20 N4 124.9(4) . . ?
N5 C20 N4 108.6(4) . . ?
N6 C21 N5 112.1(3) . . ?
N6 C21 H21A 109.2 . . ?
N5 C21 H21A 109.2 . . ?
N6 C21 H21B 109.2 . . ?
N5 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
O8 C22 N6 125.9(4) . . ?
O8 C22 N7 125.2(4) . . ?
N6 C22 N7 108.9(4) . . ?
N8 C23 N7 113.8(4) . . ?
N8 C23 H23A 108.8 . . ?
N7 C23 H23A 108.8 . . ?
N8 C23 H23B 108.8 . . ?
N7 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O7 C24 N8 125.8(4) . . ?
O7 C24 N9 126.2(5) . . ?
N8 C24 N9 108.0(4) . . ?
N3 C25 N9 114.9(4) 3_567 . ?
N3 C25 C26 103.0(4) 3_567 . ?
N9 C25 C26 102.9(3) . . ?
N3 C25 H25 111.8 3_567 . ?
N9 C25 H25 111.8 . . ?
C26 C25 H25 111.8 . . ?
N8 C26 N10 115.1(4) . . ?
N8 C26 C25 103.1(4) . . ?
N10 C26 C25 103.0(3) . . ?
N8 C26 H26 111.7 . . ?
N10 C26 H26 111.7 . . ?
C25 C26 H26 111.7 . . ?
N7 C27 N11 116.1(4) . . ?
N7 C27 C28 102.9(4) . . ?
N11 C27 C28 103.1(4) . . ?
N7 C27 H27 111.4 . . ?
N11 C27 H27 111.4 . . ?
C28 C27 H27 111.4 . . ?
N12 C28 N6 115.4(4) . . ?
N12 C28 C27 103.2(4) . . ?
N6 C28 C27 103.1(4) . . ?
N12 C28 H28 111.5 . . ?
N6 C28 H28 111.5 . . ?
C27 C28 H28 111.5 . . ?
N13 C29 N5 115.0(4) . . ?
N13 C29 C30 103.1(3) . . ?
N5 C29 C30 102.6(3) . . ?
N13 C29 H29 111.8 . . ?
N5 C29 H29 111.8 . . ?
C30 C29 H29 111.8 . . ?
N4 C30 N14 115.0(4) . . ?
N4 C30 C29 103.6(3) . . ?
N14 C30 C29 103.3(4) . . ?
N4 C30 H30 111.5 . . ?
N14 C30 H30 111.5 . . ?
C29 C30 H30 111.5 . . ?
N9 C31 N14 113.8(4) 3_567 . ?
N9 C31 H31A 108.8 3_567 . ?
N14 C31 H31A 108.8 . . ?
N9 C31 H31B 108.8 3_567 . ?
N14 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
O5 C32 N14 126.3(4) . . ?
O5 C32 N13 125.9(5) . . ?
N14 C32 N13 107.7(4) . . ?
N12 C33 N13 114.0(4) . . ?
N12 C33 H33A 108.8 . . ?
N13 C33 H33A 108.8 . . ?
N12 C33 H33B 108.8 . . ?
N13 C33 H33B 108.8 . . ?
H33A C33 H33B 107.6 . . ?
O6 C34 N11 126.0(5) . . ?
O6 C34 N12 125.4(5) . . ?
N11 C34 N12 108.5(4) . . ?
N10 C35 N11 114.6(4) . . ?
N10 C35 H35A 108.6 . . ?
N11 C35 H35A 108.6 . . ?
N10 C35 H35B 108.6 . . ?
N11 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1052460'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H122 Cd3 N28 O49'
_chemical_formula_weight         2669.31

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'

_cell_length_a                   16.364(5)
_cell_length_b                   16.364(5)
_cell_length_c                   41.797(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     11192(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    58067
_cell_measurement_theta_min      1.760
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_F_000             5480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.670
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            58067
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9862
_reflns_number_gt                7889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C24-N2 = C23-N2
 1.47 with sigma of 0.01
 C24-C25 = C26-C25
 1.54 with sigma of 0.01
 C23-C24 = N2-C25 = C24-C26
 2.5 with sigma of 0.01
 C26-C26
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 ∼ O2 ∼ O3 ∼ O4 ∼ O5 ∼ O6 ∼ O7 ∼ O8 ∼ O9
∼ O10 ∼ O11 ∼ O12 ∼ O13 ∼ O14 ∼ O1W ∼ O2W ∼ O3W
∼ O4W ∼ O5W ∼ O6W ∼ O7W ∼ O8W ∼ O9W ∼ O10W ∼
O11W: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(O6) ∼ Ueq, Uanis(O1W) ∼ Ueq, Uanis(O2W) ∼ Ueq, Uanis(O11W)
∼ Ueq, Uanis(O3W) ∼ Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.002
Uanis(Cd2A) ∼ Ueq, Uanis(Cd2B) ∼ Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(Cd2A) = Uanis(Cd2B)
4. Others
 Fixed Sof: Cd2A(0.25) Cd2B(0.25)
5.a Riding coordinates:
 C25(H25a,H25b), C26(H26a,H26b)
5.b Ternary CH refined with riding coordinates:
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
5.c Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C24(H24a,H24b), C28(H28a,H28b), C30(H30a,H30b), C37(H37a,
 H37b), C39(H39a,H39b), C41(H41a,H41b), C43(H43a,H43b), N2(H2a,H2b)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C15(H15),
 C18(H18), C19(H19), C20(H20), C22(H22)

;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1381P)²+11.6932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2842 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9862
_refine_ls_number_parameters     754
_refine_ls_number_restraints     277
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.2111
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.58377(5) 0.93270(5) 0.59714(2) 0.0426(3) Uani 1 1 d . U . . .
Cd2 Cd 0.0788(3) 1.0738(3) 0.49201(9) 0.0777(13) Uani 0.5 1 d . U P . .
C1 C 0.4979(8) 0.9715(7) 0.5424(3) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.4572(7) 0.9865(6) 0.5115(2) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.5031(10) 0.9863(8) 0.4831(3) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.5593 0.9781 0.4844 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4690(11) 0.9975(9) 0.4540(3) 0.063(4) Uani 1 1 d . . . . .
H4 H 0.5003 0.9941 0.4354 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3895(12) 1.0135(8) 0.4525(3) 0.069(5) Uani 1 1 d . . . . .
H5 H 0.3661 1.0233 0.4326 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3396(9) 1.0163(7) 0.4794(3) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.3754(7) 1.0030(6) 0.5095(2) 0.040(3) Uani 1 1 d . . . . .
H7 H 0.3437 1.0054 0.5279 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2508(10) 1.0333(8) 0.4765(3) 0.061(4) Uani 1 1 d . . . . .
C9 C 0.7218(8) 0.8331(7) 0.6013(3) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.7954(8) 0.7814(7) 0.5972(3) 0.049(3) Uani 1 1 d . . . . .
C11 C 0.8558(10) 0.8061(8) 0.5765(3) 0.061(4) Uani 1 1 d . . . . .
H11 H 0.8496 0.8551 0.5655 0.074 Uiso 1 1 calc R U . . .
C12 C 0.9260(9) 0.7600(8) 0.5717(3) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.9686 0.7792 0.5591 0.073 Uiso 1 1 calc R U . . .
C13 C 0.9301(8) 0.6831(7) 0.5866(3) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.9741 0.6489 0.5823 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8710(7) 0.6573(6) 0.6073(2) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.8012(7) 0.7078(7) 0.6127(3) 0.043(3) Uani 1 1 d . . . . .
H15 H 0.7601 0.6910 0.6266 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8783(7) 0.5789(7) 0.6254(3) 0.047(3) Uani 1 1 d . . . . .
C18 C 0.4049(7) 0.8894(7) 0.6225(3) 0.048(3) Uani 1 1 d . . . . .
H18 H 0.4053 0.9459 0.6249 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3335(9) 0.8483(10) 0.6276(3) 0.065(4) Uani 1 1 d . . . . .
H19 H 0.2870 0.8761 0.6342 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3314(9) 0.7649(10) 0.6228(3) 0.068(4) Uani 1 1 d . . . . .
H20 H 0.2826 0.7364 0.6251 0.082 Uiso 1 1 calc R U . . .
C21 C 0.4030(7) 0.7237(8) 0.6144(3) 0.048(3) Uani 1 1 d . . . . .
C22 C 0.4747(8) 0.7728(7) 0.6101(2) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.5230 0.7471 0.6042 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4063(9) 0.6357(7) 0.6078(2) 0.058(3) Uani 1 1 d D . . . .
H23A H 0.3597 0.6098 0.6179 0.070 Uiso 1 1 calc R U . . .
H23B H 0.4552 0.6135 0.6176 0.070 Uiso 1 1 calc R U . . .
C24 C 0.4109(8) 0.5271(6) 0.5658(2) 0.055(3) Uani 1 1 d D . . . .
H24A H 0.3617 0.5007 0.5736 0.066 Uiso 1 1 calc R U . . .
H24B H 0.4568 0.5035 0.5771 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4201(9) 0.5078(9) 0.5303(3) 0.069(4) Uani 1 1 d D . . . .
H25A H 0.3850 0.5437 0.5185 0.083 Uiso 1 1 d R U . . .
H25B H 0.4025 0.4527 0.5264 0.083 Uiso 1 1 d R U . . .
C26 C 0.5077(10) 0.5183(12) 0.5197(4) 0.093(6) Uani 1 1 d D . . . .
H26A H 0.5417 0.4794 0.5307 0.112 Uiso 1 1 d R U . . .
H26B H 0.5264 0.5719 0.5255 0.112 Uiso 1 1 d R U . . .
C27 C 0.2167(6) 0.4497(7) 0.5182(2) 0.037(2) Uani 1 1 d . . . . .
C28 C 0.1872(6) 0.5759(7) 0.4877(3) 0.041(2) Uani 1 1 d . . . . .
H27A H 0.1390 0.5849 0.4747 0.050 Uiso 1 1 calc R U . . .
H27B H 0.1754 0.5962 0.5090 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2975(7) 0.6725(6) 0.4923(3) 0.043(3) Uani 1 1 d . . . . .
C30 C 0.3958(7) 0.7876(6) 0.4839(3) 0.041(3) Uani 1 1 d . . . . .
H29A H 0.3892 0.8334 0.4694 0.049 Uiso 1 1 calc R U . . .
H29B H 0.3760 0.8046 0.5048 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6222(7) 0.7572(7) 0.4762(2) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.6584 0.8048 0.4751 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5373(7) 0.7739(7) 0.4594(2) 0.039(2) Uani 1 1 d . . . . .
H31 H 0.5358 0.8273 0.4488 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3298(7) 0.7034(6) 0.4395(2) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.3113 0.7525 0.4283 0.045 Uiso 1 1 calc R U . . .
C34 C 0.2619(7) 0.6380(6) 0.4408(3) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.2109 0.6588 0.4316 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1925(6) 0.4331(7) 0.4637(2) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.1370 0.4370 0.4549 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2075(6) 0.3477(6) 0.4787(2) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.1598 0.3120 0.4764 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3074(7) 0.2339(6) 0.4643(2) 0.036(2) Uani 1 1 d . . . . .
H36A H 0.2611 0.1989 0.4691 0.044 Uiso 1 1 calc R U . . .
H36B H 0.3304 0.2156 0.4442 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2987(6) 0.3672(6) 0.4357(2) 0.032(2) Uani 1 1 d . . . . .
C39 C 0.2517(7) 0.4989(7) 0.4135(2) 0.041(3) Uani 1 1 d . . . . .
H38A H 0.2753 0.4763 0.3942 0.049 Uiso 1 1 calc R U . . .
H38B H 0.1952 0.5125 0.4089 0.049 Uiso 1 1 calc R U . . .
C40 C 0.3728(7) 0.5884(7) 0.4108(2) 0.041(3) Uani 1 1 d . . . . .
C41 C 0.4693(7) 0.7049(8) 0.4123(2) 0.045(3) Uani 1 1 d . . . . .
H40A H 0.4908 0.6771 0.3936 0.054 Uiso 1 1 calc R U . . .
H40B H 0.4560 0.7605 0.4061 0.054 Uiso 1 1 calc R U . . .
C42 C 0.6004(7) 0.6598(7) 0.4355(2) 0.037(2) Uani 1 1 d . . . . .
C43 C 0.7340(7) 0.6545(8) 0.4639(3) 0.045(3) Uani 1 1 d . . . . .
H42A H 0.7727 0.6986 0.4672 0.054 Uiso 1 1 calc R U . . .
H42B H 0.7502 0.6253 0.4448 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7507(6) 0.5156(8) 0.4855(3) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.4753(6) 0.8514(6) 0.6140(2) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.4064(8) 0.6137(5) 0.57353(19) 0.057(3) Uani 1 1 d D . . . .
H2A H 0.3611 0.6339 0.5647 0.069 Uiso 1 1 calc R U . . .
H2B H 0.4486 0.6386 0.5643 0.069 Uiso 1 1 calc R U . . .
N3 N 0.2235(5) 0.3667(5) 0.51149(19) 0.0352(19) Uani 1 1 d . . . . .
N4 N 0.2031(6) 0.4875(5) 0.4896(2) 0.040(2) Uani 1 1 d . . . . .
N5 N 0.2528(5) 0.6214(6) 0.4748(2) 0.039(2) Uani 1 1 d . . . . .
N6 N 0.3456(6) 0.7200(6) 0.4726(2) 0.046(2) Uani 1 1 d . . . . .
N8 N 0.2780(5) 0.3169(5) 0.4603(2) 0.0362(19) Uani 1 1 d . . . . .
N9 N 0.2535(5) 0.4376(5) 0.43820(18) 0.0331(18) Uani 1 1 d . . . . .
N10 N 0.2945(5) 0.5722(6) 0.42162(19) 0.0386(19) Uani 1 1 d . . . . .
N11 N 0.3949(5) 0.6639(6) 0.4226(2) 0.040(2) Uani 1 1 d . . . . .
N12 N 0.5321(6) 0.7071(6) 0.43690(19) 0.038(2) Uani 1 1 d . . . . .
N13 N 0.6545(6) 0.6888(6) 0.4590(2) 0.040(2) Uani 1 1 d . . . . .
N14 N 0.7385(5) 0.5988(6) 0.49116(18) 0.038(2) Uani 1 1 d . . . . .
N15 N 0.7689(6) 0.4792(6) 0.5137(2) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.4688(6) 1.0031(6) 0.5673(2) 0.062(2) Uani 1 1 d . U . . .
O2 O 0.5612(6) 0.9271(7) 0.5432(2) 0.073(2) Uani 1 1 d . U . . .
O3 O 0.7139(8) 0.8945(8) 0.5824(3) 0.087(2) Uani 1 1 d . U . . .
O4 O 0.6696(7) 0.8180(7) 0.6208(3) 0.080(2) Uani 1 1 d . U . . .
O5 O 0.2131(6) 1.0617(8) 0.5002(3) 0.087(3) Uani 1 1 d . U . . .
O6 O 0.2224(9) 1.0274(8) 0.4488(3) 0.099(4) Uani 1 1 d . U . . .
O7 O 0.9208(7) 0.5231(5) 0.6129(2) 0.070(3) Uani 1 1 d . U . . .
O8 O 0.8459(6) 0.5719(6) 0.6519(2) 0.072(2) Uani 1 1 d . U . . .
O9 O 0.2221(5) 0.4814(5) 0.54403(18) 0.051(2) Uani 1 1 d . U . . .
O10 O 0.2970(5) 0.6779(5) 0.52205(18) 0.050(2) Uani 1 1 d . U . . .
O11 O 0.3471(5) 0.3526(5) 0.41477(17) 0.0420(17) Uani 1 1 d . U . . .
O12 O 0.4146(5) 0.5440(5) 0.39406(17) 0.0493(19) Uani 1 1 d . U . . .
O13 O 0.6135(5) 0.6039(5) 0.41777(18) 0.0473(19) Uani 1 1 d . U . . .
O14 O 0.7438(5) 0.4819(6) 0.46000(18) 0.050(2) Uani 1 1 d . U . . .
O1W O 0.0814(10) 1.0746(10) 0.5511(4) 0.132(4) Uani 1 1 d . U . . .
O2W O 0.0637(11) 0.9341(11) 0.5024(5) 0.149(4) Uani 1 1 d . U . . .
O3W O 0.3391(10) 0.0898(10) 0.5979(4) 0.122(4) Uani 1 1 d . U . . .
O4W O 0.7306(9) 0.9202(10) 0.5120(3) 0.116(3) Uani 1 1 d . U . . .
H1 H 0.7237 0.9693 0.5059 0.140 Uiso 1 1 d R U . . .
H2 H 0.7805 0.9077 0.5091 0.140 Uiso 1 1 d R U . . .
O5W O 0.3880(9) 0.3903(9) 0.3508(3) 0.110(4) Uani 1 1 d . U . . .
O6W O 0.6251(9) 0.7128(9) 0.6693(3) 0.104(3) Uani 1 1 d . U . . .
O7W O 0.7236(11) 1.0646(11) 0.4913(4) 0.134(3) Uani 1 1 d . U . . .
O8W O 0.2019(11) 0.6076(9) 0.5885(3) 0.120(4) Uani 1 1 d . U . . .
O9W O 0.1492(11) 0.7515(11) 0.5637(4) 0.133(4) Uani 1 1 d . U . . .
O10W O 0.2174(12) -0.0026(12) 0.5761(4) 0.143(5) Uani 1 1 d . U . . .
O11W O 0.8941(10) 0.8941(10) 0.5000 0.124(3) Uani 1 2 d S TU P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.232(9) 4_656 ?
Cd1 O2 2.288(9) . ?
Cd1 O3 2.303(12) . ?
Cd1 N1 2.327(9) . ?
Cd1 O1 2.534(9) . ?
Cd1 O4 2.545(11) . ?
Cd1 O8 2.552(9) 4_656 ?
Cd1 C16 2.724(12) 4_656 ?
Cd1 C1 2.760(11) . ?
Cd2 Cd2 0.678(7) 6_466 ?
Cd2 O1W 1.807(19) 6_466 ?
Cd2 O5 2.232(12) . ?
Cd2 O5 2.319(12) 6_466 ?
Cd2 O2W 2.340(19) . ?
Cd2 O2W 2.385(19) 6_466 ?
Cd2 O1W 2.469(18) . ?
C1 O1 1.258(15) . ?
C1 O2 1.266(15) . ?
C1 C2 1.474(16) . ?
C2 C7 1.368(16) . ?
C2 C3 1.405(16) . ?
C3 C4 1.351(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.33(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.39(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(15) . ?
C6 C8 1.48(2) . ?
C7 H7 0.9300 . ?
C8 O6 1.250(17) . ?
C8 O5 1.258(18) . ?
C9 O4 1.206(16) . ?
C9 O3 1.286(16) . ?
C9 C10 1.481(17) . ?
C10 C15 1.371(16) . ?
C10 C11 1.37(2) . ?
C11 C12 1.389(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.406(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(18) . ?
C13 H13 0.9300 . ?
C14 C15 1.429(16) . ?
C14 C16 1.495(16) . ?
C15 H15 0.9300 . ?
C16 O8 1.233(14) . ?
C16 O7 1.260(15) . ?
C16 Cd1 2.724(12) 4_646 ?
C18 N1 1.356(15) . ?
C18 C19 1.36(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.38(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.40(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.432(17) . ?
C21 C23 1.467(16) . ?
C22 N1 1.297(15) . ?
C22 H22 0.9300 . ?
C23 N2 1.475(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N2 1.456(10) . ?
C24 C25 1.522(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.511(12) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C26 C26 1.67(3) 6_556 ?
C26 H26A 0.9601 . ?
C26 H26B 0.9600 . ?
C27 O9 1.203(12) . ?
C27 N4 1.363(14) . ?
C27 N3 1.390(14) . ?
C28 N5 1.413(14) . ?
C28 N4 1.472(14) . ?
C28 H27A 0.9700 . ?
C28 H27B 0.9700 . ?
C29 O10 1.248(13) . ?
C29 N5 1.330(14) . ?
C29 N6 1.377(14) . ?
C30 N15 1.403(15) 6_556 ?
C30 N6 1.457(14) . ?
C30 H29A 0.9700 . ?
C30 H29B 0.9700 . ?
C31 N13 1.432(14) . ?
C31 N14 1.448(13) 6_556 ?
C31 C32 1.580(16) . ?
C31 H30 0.9800 . ?
C32 N12 1.445(14) . ?
C32 N15 1.475(14) 6_556 ?
C32 H31 0.9800 . ?
C33 N11 1.432(14) . ?
C33 N6 1.433(14) . ?
C33 C34 1.543(15) . ?
C33 H32 0.9800 . ?
C34 N10 1.443(14) . ?
C34 N5 1.456(14) . ?
C34 H33 0.9800 . ?
C35 N4 1.413(14) . ?
C35 N9 1.462(13) . ?
C35 C36 1.552(14) . ?
C35 H34 0.9800 . ?
C36 N3 1.430(13) . ?
C36 N8 1.474(13) . ?
C36 H35 0.9800 . ?
C37 N3 1.412(13) 6_556 ?
C37 N8 1.451(13) . ?
C37 H36A 0.9700 . ?
C37 H36B 0.9700 . ?
C38 O11 1.203(12) . ?
C38 N8 1.361(13) . ?
C38 N9 1.372(13) . ?
C39 N10 1.430(15) . ?
C39 N9 1.440(13) . ?
C39 H38A 0.9700 . ?
C39 H38B 0.9700 . ?
C40 O12 1.218(14) . ?
C40 N11 1.379(15) . ?
C40 N10 1.385(14) . ?
C41 N12 1.454(14) . ?
C41 N11 1.456(14) . ?
C41 H40A 0.9700 . ?
C41 H40B 0.9700 . ?
C42 O13 1.198(13) . ?
C42 N12 1.361(14) . ?
C42 N13 1.404(14) . ?
C43 N13 1.432(15) . ?
C43 N14 1.460(14) . ?
C43 H42A 0.9700 . ?
C43 H42B 0.9700 . ?
C44 O14 1.207(14) . ?
C44 N15 1.351(15) . ?
C44 N14 1.397(16) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C37 1.412(13) 6_556 ?
N14 C31 1.448(13) 6_556 ?
N15 C30 1.403(15) 6_556 ?
N15 C32 1.475(14) 6_556 ?
O5 Cd2 2.319(12) 6_466 ?
O7 Cd1 2.232(9) 4_646 ?
O8 Cd1 2.552(9) 4_646 ?
O1W Cd2 1.807(19) 6_466 ?
O2W Cd2 2.385(19) 6_466 ?
O4W H1 0.8502 . ?
O4W H2 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O2 139.4(4) 4_656 . ?
O7 Cd1 O3 114.2(4) 4_656 . ?
O2 Cd1 O3 82.8(4) . . ?
O7 Cd1 N1 97.3(3) 4_656 . ?
O2 Cd1 N1 98.8(4) . . ?
O3 Cd1 N1 129.1(4) . . ?
O7 Cd1 O1 92.4(4) 4_656 . ?
O2 Cd1 O1 54.1(3) . . ?
O3 Cd1 O1 132.7(4) . . ?
N1 Cd1 O1 80.9(3) . . ?
O7 Cd1 O4 102.5(4) 4_656 . ?
O2 Cd1 O4 116.3(4) . . ?
O3 Cd1 O4 52.7(4) . . ?
N1 Cd1 O4 83.2(4) . . ?
O1 Cd1 O4 159.5(4) . . ?
O7 Cd1 O8 54.0(3) 4_656 4_656 ?
O2 Cd1 O8 97.1(4) . 4_656 ?
O3 Cd1 O8 80.2(4) . 4_656 ?
N1 Cd1 O8 148.1(3) . 4_656 ?
O1 Cd1 O8 86.4(4) . 4_656 ?
O4 Cd1 O8 113.8(4) . 4_656 ?
O7 Cd1 C16 27.2(3) 4_656 4_656 ?
O2 Cd1 C16 119.2(4) . 4_656 ?
O3 Cd1 C16 98.1(4) . 4_656 ?
N1 Cd1 C16 123.2(4) . 4_656 ?
O1 Cd1 C16 88.7(3) . 4_656 ?
O4 Cd1 C16 111.0(4) . 4_656 ?
O8 Cd1 C16 26.8(3) 4_656 4_656 ?
O7 Cd1 C1 116.8(4) 4_656 . ?
O2 Cd1 C1 27.0(3) . . ?
O3 Cd1 C1 108.1(4) . . ?
N1 Cd1 C1 89.7(3) . . ?
O1 Cd1 C1 27.1(3) . . ?
O4 Cd1 C1 140.6(4) . . ?
O8 Cd1 C1 92.1(3) 4_656 . ?
C16 Cd1 C1 105.3(3) 4_656 . ?
Cd2 Cd2 O1W 165.8(15) 6_466 6_466 ?
Cd2 Cd2 O5 88.7(10) 6_466 . ?
O1W Cd2 O5 101.4(6) 6_466 . ?
Cd2 Cd2 O5 74.3(9) 6_466 6_466 ?
O1W Cd2 O5 93.9(7) 6_466 6_466 ?
O5 Cd2 O5 100.7(6) . 6_466 ?
Cd2 Cd2 O2W 85.5(9) 6_466 . ?
O1W Cd2 O2W 104.4(7) 6_466 . ?
O5 Cd2 O2W 89.3(6) . . ?
O5 Cd2 O2W 157.1(6) 6_466 . ?
Cd2 Cd2 O2W 78.0(9) 6_466 6_466 ?
O1W Cd2 O2W 93.7(8) 6_466 6_466 ?
O5 Cd2 O2W 162.9(6) . 6_466 ?
O5 Cd2 O2W 86.2(6) 6_466 6_466 ?
O2W Cd2 O2W 79.0(9) . 6_466 ?
Cd2 Cd2 O1W 10.4(11) 6_466 . ?
O1W Cd2 O1W 175.6(5) 6_466 . ?
O5 Cd2 O1W 80.2(5) . . ?
O5 Cd2 O1W 81.8(5) 6_466 . ?
O2W Cd2 O1W 79.7(7) . . ?
O2W Cd2 O1W 85.4(6) 6_466 . ?
O1 C1 O2 121.6(11) . . ?
O1 C1 C2 119.2(11) . . ?
O2 C1 C2 119.2(11) . . ?
O1 C1 Cd1 66.4(6) . . ?
O2 C1 Cd1 55.2(6) . . ?
C2 C1 Cd1 174.4(9) . . ?
C7 C2 C3 118.3(11) . . ?
C7 C2 C1 121.9(10) . . ?
C3 C2 C1 119.9(12) . . ?
C4 C3 C2 122.6(14) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C5 C4 C3 118.2(14) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 123.0(13) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 118.3(13) . . ?
C5 C6 C8 121.0(12) . . ?
C7 C6 C8 120.7(12) . . ?
C2 C7 C6 119.5(11) . . ?
C2 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
O6 C8 O5 125.1(15) . . ?
O6 C8 C6 115.3(14) . . ?
O5 C8 C6 119.0(12) . . ?
O4 C9 O3 120.3(13) . . ?
O4 C9 C10 122.5(12) . . ?
O3 C9 C10 117.2(13) . . ?
C15 C10 C11 120.4(11) . . ?
C15 C10 C9 120.1(13) . . ?
C11 C10 C9 119.4(11) . . ?
C10 C11 C12 121.7(12) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.5(13) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C14 C13 C12 121.7(11) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.2(10) . . ?
C13 C14 C16 122.0(10) . . ?
C15 C14 C16 118.7(11) . . ?
C10 C15 C14 119.2(12) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
O8 C16 O7 122.8(12) . . ?
O8 C16 C14 120.0(11) . . ?
O7 C16 C14 117.1(11) . . ?
O8 C16 Cd1 68.8(7) . 4_646 ?
O7 C16 Cd1 54.1(6) . 4_646 ?
C14 C16 Cd1 170.1(9) . 4_646 ?
N1 C18 C19 122.8(12) . . ?
N1 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 119.2(13) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 119.5(13) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 116.6(11) . . ?
C20 C21 C23 123.5(12) . . ?
C22 C21 C23 119.8(11) . . ?
N1 C22 C21 123.2(11) . . ?
N1 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C21 C23 N2 115.0(10) . . ?
C21 C23 H23A 108.5 . . ?
N2 C23 H23A 108.5 . . ?
C21 C23 H23B 108.5 . . ?
N2 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N2 C24 C25 115.1(9) . . ?
N2 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
N2 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 110.8(9) . . ?
C26 C25 H25A 110.3 . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25B 110.0 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C26 112.1(12) . 6_556 ?
C25 C26 H26A 109.5 . . ?
C26 C26 H26A 110.1 6_556 . ?
C25 C26 H26B 109.4 . . ?
C26 C26 H26B 108.1 6_556 . ?
H26A C26 H26B 107.6 . . ?
O9 C27 N4 127.1(10) . . ?
O9 C27 N3 126.6(10) . . ?
N4 C27 N3 106.3(9) . . ?
N5 C28 N4 113.8(9) . . ?
N5 C28 H27A 108.8 . . ?
N4 C28 H27A 108.8 . . ?
N5 C28 H27B 108.8 . . ?
N4 C28 H27B 108.8 . . ?
H27A C28 H27B 107.7 . . ?
O10 C29 N5 126.1(10) . . ?
O10 C29 N6 124.0(11) . . ?
N5 C29 N6 109.9(9) . . ?
N15 C30 N6 114.0(9) 6_556 . ?
N15 C30 H29A 108.7 6_556 . ?
N6 C30 H29A 108.7 . . ?
N15 C30 H29B 108.7 6_556 . ?
N6 C30 H29B 108.7 . . ?
H29A C30 H29B 107.6 . . ?
N13 C31 N14 113.9(9) . 6_556 ?
N13 C31 C32 103.6(8) . . ?
N14 C31 C32 102.9(9) 6_556 . ?
N13 C31 H30 111.9 . . ?
N14 C31 H30 111.9 6_556 . ?
C32 C31 H30 111.9 . . ?
N12 C32 N15 114.6(8) . 6_556 ?
N12 C32 C31 102.2(9) . . ?
N15 C32 C31 102.6(8) 6_556 . ?
N12 C32 H31 112.2 . . ?
N15 C32 H31 112.2 6_556 . ?
C31 C32 H31 112.2 . . ?
N11 C33 N6 115.3(9) . . ?
N11 C33 C34 103.8(9) . . ?
N6 C33 C34 103.2(8) . . ?
N11 C33 H32 111.3 . . ?
N6 C33 H32 111.3 . . ?
C34 C33 H32 111.3 . . ?
N10 C34 N5 116.2(8) . . ?
N10 C34 C33 103.4(9) . . ?
N5 C34 C33 103.7(8) . . ?
N10 C34 H33 111.0 . . ?
N5 C34 H33 111.0 . . ?
C33 C34 H33 111.0 . . ?
N4 C35 N9 116.3(9) . . ?
N4 C35 C36 103.8(8) . . ?
N9 C35 C36 103.4(8) . . ?
N4 C35 H34 111.0 . . ?
N9 C35 H34 111.0 . . ?
C36 C35 H34 111.0 . . ?
N3 C36 N8 115.6(8) . . ?
N3 C36 C35 102.7(8) . . ?
N8 C36 C35 102.7(7) . . ?
N3 C36 H35 111.7 . . ?
N8 C36 H35 111.7 . . ?
C35 C36 H35 111.7 . . ?
N3 C37 N8 115.1(8) 6_556 . ?
N3 C37 H36A 108.5 6_556 . ?
N8 C37 H36A 108.5 . . ?
N3 C37 H36B 108.5 6_556 . ?
N8 C37 H36B 108.5 . . ?
H36A C37 H36B 107.5 . . ?
O11 C38 N8 126.4(10) . . ?
O11 C38 N9 125.3(9) . . ?
N8 C38 N9 108.3(8) . . ?
N10 C39 N9 113.9(8) . . ?
N10 C39 H38A 108.8 . . ?
N9 C39 H38A 108.8 . . ?
N10 C39 H38B 108.8 . . ?
N9 C39 H38B 108.8 . . ?
H38A C39 H38B 107.7 . . ?
O12 C40 N11 126.4(10) . . ?
O12 C40 N10 126.4(11) . . ?
N11 C40 N10 107.2(10) . . ?
N12 C41 N11 113.1(8) . . ?
N12 C41 H40A 109.0 . . ?
N11 C41 H40A 109.0 . . ?
N12 C41 H40B 109.0 . . ?
N11 C41 H40B 109.0 . . ?
H40A C41 H40B 107.8 . . ?
O13 C42 N12 127.5(10) . . ?
O13 C42 N13 125.3(10) . . ?
N12 C42 N13 107.2(9) . . ?
N13 C43 N14 113.7(9) . . ?
N13 C43 H42A 108.8 . . ?
N14 C43 H42A 108.8 . . ?
N13 C43 H42B 108.8 . . ?
N14 C43 H42B 108.8 . . ?
H42A C43 H42B 107.7 . . ?
O14 C44 N15 126.1(13) . . ?
O14 C44 N14 125.5(11) . . ?
N15 C44 N14 108.4(10) . . ?
C22 N1 C18 118.7(11) . . ?
C22 N1 Cd1 122.4(8) . . ?
C18 N1 Cd1 117.7(8) . . ?
C24 N2 C23 117.0(8) . . ?
C24 N2 H2A 108.0 . . ?
C23 N2 H2A 108.0 . . ?
C24 N2 H2B 108.0 . . ?
C23 N2 H2B 108.0 . . ?
H2A N2 H2B 107.3 . . ?
C27 N3 C37 122.5(8) . 6_556 ?
C27 N3 C36 113.0(8) . . ?
C37 N3 C36 123.9(9) 6_556 . ?
C27 N4 C35 113.9(9) . . ?
C27 N4 C28 121.4(9) . . ?
C35 N4 C28 123.9(9) . . ?
C29 N5 C28 122.6(9) . . ?
C29 N5 C34 111.3(9) . . ?
C28 N5 C34 123.3(9) . . ?
C29 N6 C33 111.5(9) . . ?
C29 N6 C30 123.8(9) . . ?
C33 N6 C30 123.9(9) . . ?
C38 N8 C37 124.8(9) . . ?
C38 N8 C36 112.5(8) . . ?
C37 N8 C36 121.2(8) . . ?
C38 N9 C39 122.8(8) . . ?
C38 N9 C35 112.5(8) . . ?
C39 N9 C35 122.8(9) . . ?
C40 N10 C39 122.5(9) . . ?
C40 N10 C34 112.4(9) . . ?
C39 N10 C34 125.1(9) . . ?
C40 N11 C33 112.7(9) . . ?
C40 N11 C41 121.7(9) . . ?
C33 N11 C41 124.1(9) . . ?
C42 N12 C32 114.1(9) . . ?
C42 N12 C41 122.5(9) . . ?
C32 N12 C41 121.4(10) . . ?
C42 N13 C31 112.5(9) . . ?
C42 N13 C43 122.8(9) . . ?
C31 N13 C43 124.7(9) . . ?
C44 N14 C31 112.7(9) . 6_556 ?
C44 N14 C43 119.0(9) . . ?
C31 N14 C43 125.4(9) 6_556 . ?
C44 N15 C30 122.7(10) . 6_556 ?
C44 N15 C32 113.0(10) . 6_556 ?
C30 N15 C32 124.1(9) 6_556 6_556 ?
C1 O1 Cd1 86.5(7) . . ?
C1 O2 Cd1 97.7(7) . . ?
C9 O3 Cd1 98.1(9) . . ?
C9 O4 Cd1 88.7(8) . . ?
C8 O5 Cd2 113.3(10) . . ?
C8 O5 Cd2 129.7(10) . 6_466 ?
Cd2 O5 Cd2 17.0(2) . 6_466 ?
C16 O7 Cd1 98.7(7) . 4_646 ?
C16 O8 Cd1 84.4(7) . 4_646 ?
Cd2 O1W Cd2 3.9(4) 6_466 . ?
Cd2 O2W Cd2 16.5(2) . 6_466 ?
H1 O4W H2 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -27.3(16) . . . . ?
O2 C1 C2 C7 152.5(12) . . . . ?
O1 C1 C2 C3 150.9(11) . . . . ?
O2 C1 C2 C3 -29.2(16) . . . . ?
C7 C2 C3 C4 -3.5(18) . . . . ?
C1 C2 C3 C4 178.2(12) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C4 C5 C6 C8 -179.1(13) . . . . ?
C3 C2 C7 C6 2.1(16) . . . . ?
C1 C2 C7 C6 -179.6(10) . . . . ?
C5 C6 C7 C2 -1.0(17) . . . . ?
C8 C6 C7 C2 179.2(11) . . . . ?
C5 C6 C8 O6 14.5(19) . . . . ?
C7 C6 C8 O6 -165.7(12) . . . . ?
C5 C6 C8 O5 -156.8(13) . . . . ?
C7 C6 C8 O5 22.9(19) . . . . ?
O4 C9 C10 C15 8.7(17) . . . . ?
O3 C9 C10 C15 -169.1(11) . . . . ?
O4 C9 C10 C11 -174.3(12) . . . . ?
O3 C9 C10 C11 7.8(17) . . . . ?
C15 C10 C11 C12 -2.9(19) . . . . ?
C9 C10 C11 C12 -179.8(12) . . . . ?
C10 C11 C12 C13 5(2) . . . . ?
C11 C12 C13 C14 -5.6(19) . . . . ?
C12 C13 C14 C15 3.3(17) . . . . ?
C12 C13 C14 C16 -174.7(11) . . . . ?
C11 C10 C15 C14 0.3(16) . . . . ?
C9 C10 C15 C14 177.2(10) . . . . ?
C13 C14 C15 C10 -0.5(16) . . . . ?
C16 C14 C15 C10 177.5(9) . . . . ?
C13 C14 C16 O8 150.3(12) . . . . ?
C15 C14 C16 O8 -27.7(15) . . . . ?
C13 C14 C16 O7 -27.1(16) . . . . ?
C15 C14 C16 O7 154.9(11) . . . . ?
N1 C18 C19 C20 -3(2) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C19 C20 C21 C22 -2.3(19) . . . . ?
C19 C20 C21 C23 -177.9(12) . . . . ?
C20 C21 C22 N1 0.9(17) . . . . ?
C23 C21 C22 N1 176.7(10) . . . . ?
C20 C21 C23 N2 99.8(15) . . . . ?
C22 C21 C23 N2 -75.6(16) . . . . ?
N2 C24 C25 C26 79.9(16) . . . . ?
C24 C25 C26 C26 -173.6(14) . . . 6_556 ?
N13 C31 C32 N12 4.7(10) . . . . ?
N14 C31 C32 N12 -114.2(8) 6_556 . . . ?
N13 C31 C32 N15 123.7(9) . . . 6_556 ?
N14 C31 C32 N15 4.9(10) 6_556 . . 6_556 ?
N11 C33 C34 N10 -5.4(10) . . . . ?
N6 C33 C34 N10 -126.0(9) . . . . ?
N11 C33 C34 N5 116.2(9) . . . . ?
N6 C33 C34 N5 -4.4(11) . . . . ?
N4 C35 C36 N3 0.8(9) . . . . ?
N9 C35 C36 N3 122.6(8) . . . . ?
N4 C35 C36 N8 -119.5(8) . . . . ?
N9 C35 C36 N8 2.3(9) . . . . ?
C21 C22 N1 C18 -0.3(16) . . . . ?
C21 C22 N1 Cd1 -167.3(8) . . . . ?
C19 C18 N1 C22 1.1(17) . . . . ?
C19 C18 N1 Cd1 168.7(9) . . . . ?
C25 C24 N2 C23 -173.7(11) . . . . ?
C21 C23 N2 C24 179.1(12) . . . . ?
O9 C27 N3 C37 3.4(18) . . . 6_556 ?
N4 C27 N3 C37 -176.8(9) . . . 6_556 ?
O9 C27 N3 C36 175.3(10) . . . . ?
N4 C27 N3 C36 -5.0(12) . . . . ?
N8 C36 N3 C27 113.6(10) . . . . ?
C35 C36 N3 C27 2.5(11) . . . . ?
N8 C36 N3 C37 -74.7(12) . . . 6_556 ?
C35 C36 N3 C37 174.2(9) . . . 6_556 ?
O9 C27 N4 C35 -174.6(10) . . . . ?
N3 C27 N4 C35 5.7(12) . . . . ?
O9 C27 N4 C28 -4.4(17) . . . . ?
N3 C27 N4 C28 175.8(9) . . . . ?
N9 C35 N4 C27 -116.8(10) . . . . ?
C36 C35 N4 C27 -4.1(11) . . . . ?
N9 C35 N4 C28 73.3(12) . . . . ?
C36 C35 N4 C28 -174.0(9) . . . . ?
N5 C28 N4 C27 107.9(11) . . . . ?
N5 C28 N4 C35 -83.0(13) . . . . ?
O10 C29 N5 C28 11.8(17) . . . . ?
N6 C29 N5 C28 -168.0(10) . . . . ?
O10 C29 N5 C34 173.5(11) . . . . ?
N6 C29 N5 C34 -6.3(12) . . . . ?
N4 C28 N5 C29 -110.9(11) . . . . ?
N4 C28 N5 C34 89.6(12) . . . . ?
N10 C34 N5 C29 119.3(10) . . . . ?
C33 C34 N5 C29 6.7(12) . . . . ?
N10 C34 N5 C28 -79.1(13) . . . . ?
C33 C34 N5 C28 168.2(9) . . . . ?
O10 C29 N6 C33 -176.6(10) . . . . ?
N5 C29 N6 C33 3.2(13) . . . . ?
O10 C29 N6 C30 -6.1(18) . . . . ?
N5 C29 N6 C30 173.7(10) . . . . ?
N11 C33 N6 C29 -111.5(11) . . . . ?
C34 C33 N6 C29 1.0(12) . . . . ?
N11 C33 N6 C30 78.0(13) . . . . ?
C34 C33 N6 C30 -169.5(10) . . . . ?
N15 C30 N6 C29 102.4(13) 6_556 . . . ?
N15 C30 N6 C33 -88.3(13) 6_556 . . . ?
O11 C38 N8 C37 -4.2(16) . . . . ?
N9 C38 N8 C37 174.5(9) . . . . ?
O11 C38 N8 C36 -170.8(10) . . . . ?
N9 C38 N8 C36 7.9(11) . . . . ?
N3 C37 N8 C38 105.6(11) 6_556 . . . ?
N3 C37 N8 C36 -88.9(11) 6_556 . . . ?
N3 C36 N8 C38 -117.3(9) . . . . ?
C35 C36 N8 C38 -6.2(10) . . . . ?
N3 C36 N8 C37 75.6(12) . . . . ?
C35 C36 N8 C37 -173.4(8) . . . . ?
O11 C38 N9 C39 7.8(15) . . . . ?
N8 C38 N9 C39 -170.8(9) . . . . ?
O11 C38 N9 C35 172.5(9) . . . . ?
N8 C38 N9 C35 -6.2(11) . . . . ?
N10 C39 N9 C38 -108.1(11) . . . . ?
N10 C39 N9 C35 88.9(12) . . . . ?
N4 C35 N9 C38 115.2(9) . . . . ?
C36 C35 N9 C38 2.2(10) . . . . ?
N4 C35 N9 C39 -80.2(11) . . . . ?
C36 C35 N9 C39 166.8(8) . . . . ?
O12 C40 N10 C39 -1.2(15) . . . . ?
N11 C40 N10 C39 179.2(9) . . . . ?
O12 C40 N10 C34 -179.5(9) . . . . ?
N11 C40 N10 C34 0.9(11) . . . . ?
N9 C39 N10 C40 99.7(11) . . . . ?
N9 C39 N10 C34 -82.1(12) . . . . ?
N5 C34 N10 C40 -109.9(10) . . . . ?
C33 C34 N10 C40 2.9(11) . . . . ?
N5 C34 N10 C39 71.8(13) . . . . ?
C33 C34 N10 C39 -175.4(9) . . . . ?
O12 C40 N11 C33 175.6(10) . . . . ?
N10 C40 N11 C33 -4.8(11) . . . . ?
O12 C40 N11 C41 9.0(15) . . . . ?
N10 C40 N11 C41 -171.4(9) . . . . ?
N6 C33 N11 C40 118.6(10) . . . . ?
C34 C33 N11 C40 6.4(11) . . . . ?
N6 C33 N11 C41 -75.2(12) . . . . ?
C34 C33 N11 C41 172.7(9) . . . . ?
N12 C41 N11 C40 -109.0(11) . . . . ?
N12 C41 N11 C33 86.0(13) . . . . ?
O13 C42 N12 C32 -175.5(10) . . . . ?
N13 C42 N12 C32 4.1(12) . . . . ?
O13 C42 N12 C41 -11.4(17) . . . . ?
N13 C42 N12 C41 168.2(9) . . . . ?
N15 C32 N12 C42 -115.7(10) 6_556 . . . ?
C31 C32 N12 C42 -5.5(11) . . . . ?
N15 C32 N12 C41 79.9(12) 6_556 . . . ?
C31 C32 N12 C41 -169.9(9) . . . . ?
N11 C41 N12 C42 106.9(12) . . . . ?
N11 C41 N12 C32 -90.0(12) . . . . ?
O13 C42 N13 C31 179.1(10) . . . . ?
N12 C42 N13 C31 -0.5(12) . . . . ?
O13 C42 N13 C43 1.2(16) . . . . ?
N12 C42 N13 C43 -178.4(9) . . . . ?
N14 C31 N13 C42 108.3(10) 6_556 . . . ?
C32 C31 N13 C42 -2.7(11) . . . . ?
N14 C31 N13 C43 -73.9(13) 6_556 . . . ?
C32 C31 N13 C43 175.1(9) . . . . ?
N14 C43 N13 C42 -101.1(12) . . . . ?
N14 C43 N13 C31 81.3(13) . . . . ?
O14 C44 N14 C31 -175.6(10) . . . 6_556 ?
N15 C44 N14 C31 6.2(12) . . . 6_556 ?
O14 C44 N14 C43 -13.9(16) . . . . ?
N15 C44 N14 C43 167.9(9) . . . . ?
N13 C43 N14 C44 111.4(11) . . . . ?
N13 C43 N14 C31 -89.4(13) . . . 6_556 ?
O14 C44 N15 C30 4.1(18) . . . 6_556 ?
N14 C44 N15 C30 -177.7(9) . . . 6_556 ?
O14 C44 N15 C32 179.3(10) . . . 6_556 ?
N14 C44 N15 C32 -2.5(12) . . . 6_556 ?
O2 C1 O1 Cd1 -0.6(12) . . . . ?
C2 C1 O1 Cd1 179.2(10) . . . . ?
O1 C1 O2 Cd1 0.7(13) . . . . ?
C2 C1 O2 Cd1 -179.2(9) . . . . ?
O4 C9 O3 Cd1 -5.4(14) . . . . ?
C10 C9 O3 Cd1 172.5(8) . . . . ?
O3 C9 O4 Cd1 4.9(12) . . . . ?
C10 C9 O4 Cd1 -172.9(10) . . . . ?
O6 C8 O5 Cd2 14(2) . . . . ?
C6 C8 O5 Cd2 -175.6(9) . . . . ?
O6 C8 O5 Cd2 19(2) . . . 6_466 ?
C6 C8 O5 Cd2 -170.2(9) . . . 6_466 ?
O8 C16 O7 Cd1 -2.6(14) . . . 4_646 ?
C14 C16 O7 Cd1 174.8(8) . . . 4_646 ?
O7 C16 O8 Cd1 2.3(12) . . . 4_646 ?
C14 C16 O8 Cd1 -175.0(10) . . . 4_646 ?

_refine_diff_density_max         1.378
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.141

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1052461'
_audit_update_record             
;
2016-01-13 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H164 Cd5 N58 O72'
_chemical_formula_weight         4421.32

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   15.482(5)
_cell_length_b                   16.212(5)
_cell_length_c                   19.631(5)
_cell_angle_alpha                93.931(5)
_cell_angle_beta                 103.836(5)
_cell_angle_gamma                106.406(5)
_cell_volume                     4540(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    23602
_cell_measurement_theta_min      2.006
_cell_measurement_theta_max      25.000

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             2250
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.686
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean 0.01
_diffrn_reflns_number            23602
_diffrn_reflns_av_unetI/netI     0.1749
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.006
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             15803
_reflns_number_gt                7406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 C31-C33 = C34-C35 = C35-C36A = C35-C36B
 1.55 with sigma of 0.01
 C31-N2 = C33-C34 = N2-C35
 2.5 with sigma of 0.01
 C22-C24 = C25-C26 = C26-C27A = C26-C27B
 1.55 with sigma of 0.01
 C22-N4 = C24-C25 = N4-C26
 2.5 with sigma of 0.01
 N2-C33 = N2-C34
 1.48 with sigma of 0.01
 N4-C24 = N4-C25
 1.48 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 ∼ C2 ∼ C3 ∼ C4 ∼ C5 ∼ C6 ∼ C7 ∼ C8 ∼ C9
∼ C10 ∼ C11 ∼ C12 ∼ C13 ∼ C14 ∼ C15 ∼ C16 ∼ C17
∼ C18 ∼ C19 ∼ C20 ∼ C21 ∼ C22 ∼ C23 ∼ C24 ∼ C25
∼ C26 ∼ C28 ∼ C29 ∼ C30 ∼ C31 ∼ C32 ∼ C33 ∼ C34
∼ C35 ∼ C37 ∼ C39 ∼ C40 ∼ C41 ∼ C42 ∼ C43 ∼ C44
∼ C45 ∼ C46 ∼ C47 ∼ C48 ∼ C49 ∼ C50 ∼ C51 ∼ C52
∼ C53 ∼ C54 ∼ C55 ∼ C56 ∼ C57 ∼ C58 ∼ C59 ∼ C60
∼ C61 ∼ C62 ∼ C63 ∼ C64 ∼ C65 ∼ C66 ∼ C67 ∼ C68
∼ C69 ∼ C70 ∼ C71 ∼ C72 ∼ C73 ∼ C27A ∼ C36A ∼
C27B ∼ C36B: within 3.8A with sigma of 0.01 and sigma for terminal atoms of
0.03
Uanis(C36B) ∼ Ueq, Uanis(O2) ∼ Ueq, Uanis(O30) ∼ Ueq, Uanis(O2W)
∼ Ueq, Uanis(O7W) ∼ Ueq, Uanis(N29) ∼ Ueq, Uanis(O5W) ∼ Ueq,
Uanis(O9W) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O4W(0.5) O5W(0.5) O6W(0.5) O7W(0.5) O8W(0.5) O9W(0.5) C27A(0.5)
 C36A(0.5) C27B(0.5) C36B(0.5)
5.a Ternary CH refined with riding coordinates:
 C45(H1aa), C46(H2aa), C47(H3aa), C48(H4aa), C49(H5aa), C50(H6aa), C63(H1ca),
 C64(H2ca), C65(H3ca), C66(H4ca), C67(H5ca), C68(H6ca)
5.b Secondary CH2 refined with riding coordinates:
 C24(Hj,Hk), C25(Hl,Hm), C33(Hr,Hs), C34(Ht,Hu), C39(Hv,Hw), C41(Hx,Hy),
 C43(Hz,H0aa), C51(H7aa,H8aa), C53(H9aa,H0ba), C55(H1ba,H2ba), C56(H3ba,H4ba),
 C58(H5ba,H6ba), C60(H7ba,H8ba), C62(H9ba,H0ca), C70(H7ca,H8ca), C72(H9ca,H0da),
  N2(H1da,H2da), N4(H3da,H4da)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H), C5(Ha), C7(Hb), C12(Hc), C14(Hd), C16(He), C19(Hf), C20(Hg), C21(Hh),
 C23(Hi), C28(Hn), C29(Ho), C30(Hp), C32(Hq)
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1355P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15803
_refine_ls_number_parameters     1311
_refine_ls_number_restraints     1390
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2844
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.5000 0.0000 0.0000 0.0484(4) Uani 1 2 d S . P . .
Cd2 Cd 1.07736(6) 0.08852(6) 0.19578(5) 0.0392(3) Uani 1 1 d . . . . .
Cd3 Cd 1.67644(7) 0.55165(6) 0.34865(5) 0.0408(3) Uani 1 1 d . . . . .
C1 C 0.9226(9) -0.0449(9) 0.2282(7) 0.048(2) Uani 1 1 d . U . . .
C2 C 0.8223(8) -0.1001(8) 0.2196(6) 0.0360(19) Uani 1 1 d . U . . .
C3 C 0.7512(8) -0.0848(8) 0.1725(6) 0.0388(19) Uani 1 1 d . U . . .
H3 H 0.7636 -0.0360 0.1498 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6598(8) -0.1403(8) 0.1572(6) 0.0415(19) Uani 1 1 d . U . . .
C5 C 0.6427(8) -0.2167(8) 0.1870(6) 0.039(2) Uani 1 1 d . U . . .
H5 H 0.5832 -0.2570 0.1744 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7154(8) -0.2321(8) 0.2356(6) 0.0387(19) Uani 1 1 d . U . . .
C7 C 0.8052(8) -0.1738(8) 0.2536(6) 0.041(2) Uani 1 1 d . U . . .
H7 H 0.8531 -0.1835 0.2876 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5823(9) -0.1232(9) 0.1021(7) 0.042(2) Uani 1 1 d . U . . .
C9 C 0.6994(9) -0.3144(9) 0.2697(7) 0.041(2) Uani 1 1 d . U . . .
C10 C 1.1933(8) 0.2342(8) 0.2755(6) 0.038(2) Uani 1 1 d . U . . .
C11 C 1.2572(8) 0.3167(7) 0.3239(6) 0.034(2) Uani 1 1 d . U . . .
C12 C 1.2409(8) 0.3421(7) 0.3861(6) 0.035(2) Uani 1 1 d . U . . .
H12 H 1.1877 0.3093 0.3973 0.042 Uiso 1 1 calc R U . . .
C13 C 1.3002(8) 0.4143(7) 0.4331(6) 0.0334(19) Uani 1 1 d . U . . .
C14 C 1.3766(8) 0.4634(8) 0.4166(6) 0.037(2) Uani 1 1 d . U . . .
H14 H 1.4141 0.5143 0.4467 0.045 Uiso 1 1 calc R U . . .
C15 C 1.4010(8) 0.4399(7) 0.3553(6) 0.0332(19) Uani 1 1 d . U . . .
C16 C 1.3437(8) 0.3627(7) 0.3086(6) 0.037(2) Uani 1 1 d . U . . .
H16 H 1.3610 0.3427 0.2700 0.045 Uiso 1 1 calc R U . . .
C17 C 1.4904(8) 0.4886(8) 0.3417(6) 0.036(2) Uani 1 1 d . U . . .
C18 C 1.2910(8) 0.4329(8) 0.5088(6) 0.038(2) Uani 1 1 d . U . . .
C19 C 0.5912(9) -0.1166(9) -0.0849(6) 0.046(2) Uani 1 1 d . U . . .
H19 H 0.5725 -0.1560 -0.0549 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6373(9) -0.1372(9) -0.1310(6) 0.046(2) Uani 1 1 d . U . . .
H20 H 0.6510 -0.1895 -0.1316 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6631(8) -0.0820(8) -0.1760(6) 0.044(2) Uani 1 1 d . U . . .
H21 H 0.6932 -0.0965 -0.2085 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6448(8) -0.0053(8) -0.1735(5) 0.039(2) Uani 1 1 d D U . . .
C23 C 0.5982(8) 0.0143(9) -0.1282(6) 0.045(2) Uani 1 1 d . U . . .
H23 H 0.5835 0.0661 -0.1289 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6713(8) 0.0591(7) -0.2246(4) 0.042(2) Uani 1 1 d D U . . .
H24A H 0.6621 0.1137 -0.2101 0.050 Uiso 1 1 calc R U . . .
H24B H 0.7367 0.0703 -0.2229 0.050 Uiso 1 1 calc R U . . .
C25A C 0.6403(8) 0.0731(8) -0.3537(4) 0.049(2) Uiso 0.5 1 d D U P A 1
H25A H 0.6982 0.0678 -0.3613 0.058 Uiso 0.5 1 calc R U P A 1
H25B H 0.6460 0.1341 -0.3430 0.058 Uiso 0.5 1 calc R U P A 1
C26A C 0.5548(13) 0.0258(16) -0.4180(9) 0.047(3) Uani 0.5 1 d D U P A 1
H26A H 0.5497 -0.0354 -0.4244 0.057 Uiso 0.5 1 d R U P A 1
H26B H 0.4981 0.0306 -0.4077 0.057 Uiso 0.5 1 d R U P A 1
C25B C 0.6403(8) 0.0731(8) -0.3537(4) 0.049(2) Uiso 0.5 1 d . U P A 2
H25C H 0.7076 0.0871 -0.3446 0.058 Uiso 0.5 1 calc R U P A 2
H25D H 0.6270 0.1277 -0.3474 0.058 Uiso 0.5 1 calc R U P A 2
C26B C 0.5968(14) 0.0336(16) -0.4327(7) 0.048(4) Uani 0.5 1 d D U P A 2
H26C H 0.6170 0.0775 -0.4616 0.058 Uiso 0.5 1 d R U P A 2
H26D H 0.6166 -0.0161 -0.4442 0.058 Uiso 0.5 1 d R U P A 2
C28 C 1.1153(9) 0.0840(9) 0.0476(7) 0.049(3) Uani 1 1 d . U . . .
H28 H 1.1073 0.1385 0.0535 0.058 Uiso 1 1 calc R U . . .
C29 C 1.1393(9) 0.0588(9) -0.0113(7) 0.049(2) Uani 1 1 d . U . . .
H29 H 1.1440 0.0954 -0.0456 0.059 Uiso 1 1 calc R U . . .
C30 C 1.1565(9) -0.0190(9) -0.0211(7) 0.049(2) Uani 1 1 d . U . . .
H30 H 1.1743 -0.0358 -0.0606 0.059 Uiso 1 1 calc R U . . .
C31 C 1.1458(8) -0.0711(5) 0.0314(6) 0.044(2) Uani 1 1 d D U . . .
C32 C 1.1186(8) -0.0435(8) 0.0870(6) 0.040(2) Uani 1 1 d . U . . .
H32 H 1.1100 -0.0801 0.1209 0.047 Uiso 1 1 calc R U . . .
C33 C 1.1678(7) -0.1568(5) 0.0238(7) 0.049(2) Uani 1 1 d D U . . .
H33A H 1.2005 -0.1567 -0.0126 0.059 Uiso 1 1 calc R U . . .
H33B H 1.2092 -0.1613 0.0681 0.059 Uiso 1 1 calc R U . . .
C34A C 1.1005(8) -0.3160(6) -0.0166(7) 0.058(3) Uiso 0.5 1 d D U P B 1
H34A H 1.1610 -0.3167 0.0113 0.070 Uiso 0.5 1 calc R U P B 1
H34B H 1.0997 -0.3212 -0.0663 0.070 Uiso 0.5 1 calc R U P B 1
C35A C 1.0209(14) -0.3924(11) -0.0038(16) 0.053(3) Uani 0.5 1 d D U P B 1
H35A H 1.0156 -0.3839 0.0442 0.064 Uiso 0.5 1 calc R U P B 1
H35B H 0.9612 -0.3982 -0.0369 0.064 Uiso 0.5 1 calc R U P B 1
C34B C 1.1005(8) -0.3160(6) -0.0166(7) 0.058(3) Uiso 0.5 1 d . U P B 2
H34C H 1.1255 -0.3064 -0.0572 0.070 Uiso 0.5 1 calc R U P B 2
H34D H 1.1508 -0.3211 0.0215 0.070 Uiso 0.5 1 calc R U P B 2
C35B C 1.0264(15) -0.4065(11) -0.0362(11) 0.054(4) Uani 0.5 1 d D U P B 2
H35C H 0.9659 -0.3994 -0.0570 0.064 Uiso 0.5 1 d R U P B 2
H35D H 1.0390 -0.4461 -0.0690 0.064 Uiso 0.5 1 d R U P B 2
C37 C -0.0762(9) 0.4682(9) 0.2041(6) 0.043(3) Uani 1 1 d . U . . .
C39 C 0.0854(9) 0.4860(8) 0.2754(6) 0.046(2) Uani 1 1 d . U . . .
H39A H 0.1147 0.5157 0.3235 0.056 Uiso 1 1 calc R U . . .
H39B H 0.0585 0.4249 0.2779 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1581(9) 0.4271(8) 0.1941(6) 0.041(2) Uani 1 1 d . U . . .
C41 C 0.2667(9) 0.3922(8) 0.1314(6) 0.043(2) Uani 1 1 d . U . . .
H41A H 0.3331 0.4025 0.1512 0.051 Uiso 1 1 calc R U . . .
H41B H 0.2343 0.3333 0.1368 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1802(9) 0.3380(8) 0.0057(6) 0.042(2) Uani 1 1 d . U . . .
C43 C 0.1397(9) 0.3013(8) -0.1252(6) 0.044(2) Uani 1 1 d . U . . .
H43A H 0.1842 0.2956 -0.1513 0.053 Uiso 1 1 calc R U . . .
H43B H 0.1117 0.2445 -0.1134 0.053 Uiso 1 1 calc R U . . .
C44 C -0.0256(10) 0.2930(8) -0.1751(6) 0.045(3) Uani 1 1 d . U . . .
C45 C -0.0131(9) 0.3896(8) -0.2570(6) 0.042(2) Uani 1 1 d . U . . .
H45 H -0.0287 0.3694 -0.3079 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0842(9) 0.3904(8) -0.2201(6) 0.045(2) Uani 1 1 d . U . . .
H46 H 0.1157 0.3726 -0.2536 0.054 Uiso 1 1 calc R U . . .
C47 C 0.2728(9) 0.4318(8) -0.0537(6) 0.042(2) Uani 1 1 d . U . . .
H47 H 0.3172 0.4131 -0.0743 0.050 Uiso 1 1 calc R U . . .
C48 C 0.3135(9) 0.4603(8) 0.0276(6) 0.044(2) Uani 1 1 d . U . . .
H48 H 0.3771 0.4568 0.0442 0.053 Uiso 1 1 calc R U . . .
C49 C 0.2947(9) 0.5422(8) 0.2021(6) 0.044(2) Uani 1 1 d . U . . .
H49 H 0.3567 0.5443 0.2309 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2348(9) 0.5690(8) 0.2478(6) 0.043(2) Uani 1 1 d . U . . .
H50 H 0.2704 0.5856 0.2978 0.051 Uiso 1 1 calc R U . . .
C51 C 0.1747(9) 0.6991(8) 0.2487(6) 0.049(3) Uani 1 1 d . U . . .
H51A H 0.1975 0.7573 0.2374 0.058 Uiso 1 1 calc R U . . .
H51B H 0.1933 0.7023 0.2999 0.058 Uiso 1 1 calc R U . . .
C52 C 0.2632(9) 0.6660(9) 0.1653(6) 0.047(3) Uani 1 1 d . U . . .
C53 C 0.3572(9) 0.6083(8) 0.1023(6) 0.046(2) Uani 1 1 d . U . . .
H53A H 0.3741 0.6672 0.0913 0.056 Uiso 1 1 calc R U . . .
H53B H 0.4145 0.5964 0.1248 0.056 Uiso 1 1 calc R U . . .
C54 C 0.2862(9) 0.5786(9) -0.0280(7) 0.046(2) Uani 1 1 d . U . . .
C55 C 0.2312(9) 0.5156(9) -0.1540(6) 0.050(2) Uani 1 1 d . U . . .
H55A H 0.2632 0.4851 -0.1785 0.060 Uiso 1 1 calc R U . . .
H55B H 0.2515 0.5762 -0.1604 0.060 Uiso 1 1 calc R U . . .
C56 C 0.7300(8) -0.1707(8) 0.5356(6) 0.039(2) Uani 1 1 d . U . . .
H56A H 0.7503 -0.2162 0.5161 0.047 Uiso 1 1 calc R U . . .
H56B H 0.7705 -0.1483 0.5831 0.047 Uiso 1 1 calc R U . . .
C57 C 0.7874(8) -0.0160(8) 0.5222(6) 0.036(2) Uani 1 1 d . U . . .
C58 C 0.8502(8) 0.1213(8) 0.4785(6) 0.036(2) Uani 1 1 d . U . . .
H58A H 0.8908 0.1318 0.4472 0.043 Uiso 1 1 calc R U . . .
H58B H 0.8896 0.1375 0.5269 0.043 Uiso 1 1 calc R U . . .
C59 C 0.7698(8) 0.2201(8) 0.5190(6) 0.035(2) Uani 1 1 d . U . . .
C60 C 0.6906(8) 0.3275(7) 0.5316(6) 0.035(2) Uani 1 1 d . U . . .
H60A H 0.7034 0.3821 0.5126 0.042 Uiso 1 1 calc R U . . .
H60B H 0.7310 0.3379 0.5795 0.042 Uiso 1 1 calc R U . . .
C61 C 0.5680(8) 0.2707(8) 0.5935(6) 0.037(2) Uani 1 1 d . U . . .
C62 C 0.4275(8) 0.2298(8) 0.6363(6) 0.041(2) Uani 1 1 d . U . . .
H62A H 0.4749 0.2402 0.6810 0.049 Uiso 1 1 calc R U . . .
H62B H 0.3928 0.2707 0.6389 0.049 Uiso 1 1 calc R U . . .
C63 C 0.4337(8) 0.2767(7) 0.5136(6) 0.035(2) Uani 1 1 d . U . . .
H63 H 0.4091 0.3243 0.5239 0.042 Uiso 1 1 calc R U . . .
C64 C 0.5149(8) 0.3070(7) 0.4808(6) 0.034(2) Uani 1 1 d . U . . .
H64 H 0.5241 0.3669 0.4709 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7044(8) 0.2642(8) 0.4143(6) 0.0362(19) Uani 1 1 d . U . . .
H65 H 0.7316 0.3223 0.4031 0.043 Uiso 1 1 calc R U . . .
C66 C 0.7581(8) 0.2018(8) 0.3971(6) 0.038(2) Uani 1 1 d . U . . .
H66 H 0.8102 0.2308 0.3783 0.045 Uiso 1 1 calc R U . . .
C67 C 0.7730(8) -0.0246(7) 0.4001(6) 0.0343(19) Uani 1 1 d . U . . .
H67 H 0.8265 -0.0208 0.3807 0.041 Uiso 1 1 calc R U . . .
C68 C 0.7318(8) -0.1158(8) 0.4177(6) 0.035(2) Uani 1 1 d . U . . .
H68 H 0.7662 -0.1549 0.4068 0.042 Uiso 1 1 calc R U . . .
C69 C 0.6147(8) -0.0846(8) 0.3324(6) 0.036(2) Uani 1 1 d . U . . .
C70 C 0.7025(8) 0.0584(8) 0.3097(6) 0.0373(19) Uani 1 1 d . U . . .
H70A H 0.6572 0.0400 0.2636 0.045 Uiso 1 1 calc R U . . .
H70B H 0.7643 0.0755 0.3021 0.045 Uiso 1 1 calc R U . . .
C71 C 0.6047(8) 0.1515(8) 0.3294(6) 0.036(2) Uani 1 1 d . U . . .
C72 C 0.5333(8) 0.2586(8) 0.3605(6) 0.037(2) Uani 1 1 d . U . . .
H72A H 0.5557 0.3204 0.3585 0.044 Uiso 1 1 calc R U . . .
H72B H 0.4883 0.2312 0.3155 0.044 Uiso 1 1 calc R U . . .
C73 C 0.3951(8) 0.1929(7) 0.4030(6) 0.034(2) Uani 1 1 d . U . . .
N1 N 1.1033(6) 0.0328(6) 0.0962(5) 0.037(2) Uani 1 1 d . . . . .
N2 N 1.0829(6) -0.2341(5) 0.0051(5) 0.045(3) Uani 1 1 d D . . . .
H2A H 1.0595 -0.2403 0.0424 0.054 Uiso 1 1 calc R U . B 1
H2B H 1.0401 -0.2248 -0.0301 0.054 Uiso 1 1 calc R U . B 1
N3 N 0.5716(7) -0.0399(8) -0.0811(5) 0.050(3) Uani 1 1 d . . . . .
N4 N 0.6129(6) 0.0233(6) -0.2980(4) 0.043(3) Uani 1 1 d D . . . .
H4A H 0.6147 -0.0305 -0.3078 0.051 Uiso 1 1 d R U . A .
H4B H 0.5540 0.0198 -0.2998 0.051 Uiso 1 1 d R U . . .
N5 N 0.0108(8) 0.5201(7) 0.2435(5) 0.046(3) Uani 1 1 d . . . . .
N6 N 0.1552(7) 0.4943(6) 0.2389(5) 0.041(3) Uani 1 1 d . . . . .
N7 N 0.2364(7) 0.4531(6) 0.1709(5) 0.041(3) Uani 1 1 d . . . . .
N8 N 0.2487(7) 0.4000(7) 0.0565(5) 0.045(3) Uani 1 1 d . . . . .
N9 N 0.1893(7) 0.3603(6) -0.0605(5) 0.038(2) Uani 1 1 d . . . . .
N10 N 0.0679(8) 0.3278(7) -0.1703(5) 0.047(3) Uani 1 1 d . . . . .
N11 N -0.0726(7) 0.3316(6) -0.2235(5) 0.041(3) Uani 1 1 d . . . . .
N12 N 0.2171(8) 0.6434(7) 0.2177(5) 0.046(3) Uani 1 1 d . . . . .
N13 N 0.3000(7) 0.6029(7) 0.1528(5) 0.045(3) Uani 1 1 d . . . . .
N14 N 0.3115(7) 0.5493(6) 0.0372(6) 0.048(3) Uani 1 1 d . . . . .
N15 N 0.2597(7) 0.5099(7) -0.0786(5) 0.042(3) Uani 1 1 d . . . . .
N16 N 0.1297(7) 0.4795(7) -0.1876(5) 0.046(3) Uani 1 1 d . . . . .
N17 N 0.7412(6) -0.1006(6) 0.4921(5) 0.034(2) Uani 1 1 d . . . . .
N18 N 0.7999(6) 0.0301(6) 0.4674(5) 0.036(2) Uani 1 1 d . . . . .
N19 N 0.7905(6) 0.1771(6) 0.4661(5) 0.032(2) Uani 1 1 d . . . . .
N20 N 0.7141(6) 0.2663(6) 0.4897(4) 0.036(2) Uani 1 1 d . . . . .
N21 N 0.5923(6) 0.3007(6) 0.5347(5) 0.035(2) Uani 1 1 d . . . . .
N22 N 0.4740(6) 0.2464(6) 0.5786(5) 0.032(2) Uani 1 1 d . . . . .
N23 N 0.3640(6) 0.2080(6) 0.4599(5) 0.035(2) Uani 1 1 d . . . . .
N24 N 0.4867(6) 0.2459(6) 0.4158(5) 0.033(2) Uani 1 1 d . . . . .
N25 N 0.6114(6) 0.2241(6) 0.3695(4) 0.034(2) Uani 1 1 d . . . . .
N26 N 0.6880(6) 0.1344(6) 0.3459(5) 0.037(2) Uani 1 1 d . . . . .
N27 N 0.6938(6) -0.0122(6) 0.3480(5) 0.036(2) Uani 1 1 d . . . . .
N28 N 0.6339(6) -0.1449(6) 0.3728(5) 0.035(2) Uani 1 1 d . . . . .
N29 N 1.7994(16) 0.4611(14) 0.3320(10) 0.094(5) Uani 1 1 d . U . . .
O1 O 0.9365(6) 0.0165(6) 0.1946(5) 0.061(3) Uani 1 1 d . . . . .
O2 O 0.9885(9) -0.0614(9) 0.2721(7) 0.102(4) Uani 1 1 d . U . . .
O3 O 1.1260(6) 0.1917(5) 0.2950(4) 0.048(2) Uani 1 1 d . . . . .
O4 O 1.2130(5) 0.2128(5) 0.2196(4) 0.041(2) Uani 1 1 d . . . . .
O5 O 0.5952(6) -0.0460(7) 0.0891(5) 0.061(3) Uani 1 1 d . . . . .
O6 O 0.5105(7) -0.1859(7) 0.0763(5) 0.077(3) Uani 1 1 d . . . . .
O7 O 1.5268(6) 0.4514(5) 0.3052(4) 0.049(2) Uani 1 1 d . . . . .
O8 O 1.3288(7) 0.5082(5) 0.5418(4) 0.054(2) Uani 1 1 d . . . . .
O9 O 1.2512(6) 0.3693(6) 0.5350(5) 0.058(3) Uani 1 1 d . . . . .
O10 O 0.7571(8) -0.3204(8) 0.3201(6) 0.097(4) Uani 1 1 d . . . . .
O11 O 1.1682(6) 0.0162(6) 0.2684(4) 0.055(2) Uani 1 1 d . . . . .
O12 O 1.0048(5) 0.1868(5) 0.1338(4) 0.042(2) Uani 1 1 d . . . . .
O13 O 1.7235(13) 0.4403(11) 0.3076(8) 0.122(5) Uani 1 1 d . . . . .
O14 O 0.3853(6) -0.1356(6) -0.0179(5) 0.062(3) Uani 1 1 d . . . . .
O15 O -0.1013(6) 0.3902(6) 0.1868(5) 0.055(2) Uani 1 1 d . . . . .
O16 O 0.0988(6) 0.3546(6) 0.1788(5) 0.057(2) Uani 1 1 d . . . . .
O17 O 0.1198(6) 0.2774(5) 0.0146(4) 0.046(2) Uani 1 1 d . . . . .
O18 O -0.0574(6) 0.2360(6) -0.1427(4) 0.050(2) Uani 1 1 d . . . . .
O19 O 0.2873(6) 0.6517(6) -0.0354(5) 0.057(2) Uani 1 1 d . . . . .
O20 O 0.2641(6) 0.7296(5) 0.1358(4) 0.054(2) Uani 1 1 d . . . . .
O21 O 0.8100(6) 0.0126(5) 0.5839(4) 0.044(2) Uani 1 1 d . . . . .
O22 O 0.7940(5) 0.2142(5) 0.5827(4) 0.042(2) Uani 1 1 d . . . . .
O23 O 0.6206(5) 0.2664(5) 0.6477(4) 0.044(2) Uani 1 1 d . . . . .
O24 O 0.3513(5) 0.1393(5) 0.3500(4) 0.039(2) Uani 1 1 d . . . . .
O25 O 0.5335(6) 0.1056(6) 0.2842(4) 0.047(2) Uani 1 1 d . . . . .
O26 O 0.5429(5) -0.0921(5) 0.2896(4) 0.040(2) Uani 1 1 d . . . . .
O27 O 0.6260(9) -0.3736(8) 0.2442(7) 0.109(5) Uani 1 1 d . . . . .
O28 O 1.5318(6) 0.5664(5) 0.3746(5) 0.053(2) Uani 1 1 d . . . . .
O29 O 1.8492(15) 0.5306(15) 0.3644(11) 0.185(8) Uani 1 1 d . . . . .
O30 O 1.8511(14) 0.4036(14) 0.3300(10) 0.181(7) Uani 1 1 d . U . . .
O1W O 0.8799(9) 0.2161(9) 0.2006(8) 0.115(5) Uani 1 1 d . . . . .
O2W O 0.9668(9) 0.2001(9) 0.6673(6) 0.101(4) Uani 1 1 d . U . . .
O3W O 0.9600(11) 0.2026(15) 0.3377(8) 0.174(8) Uani 1 1 d . . . . .
O4W O 0.4580(11) 0.4705(14) 0.8787(10) 0.070(6) Uani 0.5 1 d . . P . .
O5W O 0.5352(15) 0.6586(15) 0.0177(11) 0.079(6) Uani 0.5 1 d . U P . .
O6W O 0.3131(15) 0.8616(15) 0.8394(9) 0.084(7) Uani 0.5 1 d . . P . .
O7W O 0.491(2) 0.360(2) 0.1574(15) 0.128(10) Uani 0.5 1 d . U P . .
O8W O 0.628(2) 0.2795(16) 0.2100(14) 0.131(11) Uani 0.5 1 d . . P . .
O9W O 0.0773(19) 0.2555(19) 0.5696(14) 0.117(9) Uani 0.5 1 d . U P . .
C27A C 0.563(2) 0.0618(17) -0.4873(11) 0.070(6) Uani 0.5 1 d D U P A 1
H27B H 0.5694 0.1228 -0.4828 0.084 Uiso 0.5 1 d R U P A 1
H27C H 0.6174 0.0527 -0.4974 0.084 Uiso 0.5 1 d R U P A 1
C36A C 1.0532(18) -0.4734(14) -0.0168(14) 0.056(4) Uani 0.5 1 d D U P B 1
H36B H 1.0560 -0.4789 -0.0652 0.067 Uiso 0.5 1 d R U P B 1
H36C H 1.1136 -0.4674 0.0141 0.067 Uiso 0.5 1 d R U P B 1
C27B C 0.4897(15) 0.0098(19) -0.4474(14) 0.074(7) Uani 0.5 1 d D U P A 2
H27D H 0.4715 -0.0324 -0.4173 0.089 Uiso 0.5 1 d R U P A 2
H27E H 0.4719 0.0601 -0.4362 0.089 Uiso 0.5 1 d R U P A 2
C36B C 1.024(2) -0.4374(18) 0.0357(12) 0.083(6) Uani 0.5 1 d D U P B 2
H36E H 1.0844 -0.4442 0.0560 0.100 Uiso 0.5 1 d R U P B 2
H36F H 1.0136 -0.3951 0.0666 0.100 Uiso 0.5 1 d R U P B 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
Cd1 N3 2.300(10) 2_655 ?
Cd1 N3 2.300(10) . ?
Cd1 O5 2.314(8) . ?
Cd1 O5 2.314(8) 2_655 ?
Cd1 O14 2.344(10) . ?
Cd1 O14 2.344(10) 2_655 ?
Cd2 O1 2.156(9) . ?
Cd2 N1 2.266(10) . ?
Cd2 O3 2.301(8) . ?
Cd2 O11 2.363(8) . ?
Cd2 O4 2.388(8) . ?
Cd2 O12 2.430(7) . ?
Cd2 C10 2.646(12) . ?
Cd3 O10 2.282(10) 1_665 ?
Cd3 O13 2.294(15) . ?
Cd3 O7 2.339(8) . ?
Cd3 O9 2.382(9) 2_866 ?
Cd3 O8 2.429(8) 2_866 ?
Cd3 O28 2.483(9) . ?
Cd3 O27 2.527(11) 1_665 ?
Cd3 C18 2.703(11) 2_866 ?
Cd3 C17 2.737(12) . ?
Cd3 C9 2.744(13) 1_665 ?
C1 O1 1.229(14) . ?
C1 O2 1.274(16) . ?
C1 C2 1.519(16) . ?
C2 C3 1.352(15) . ?
C2 C7 1.399(16) . ?
C3 C4 1.394(16) . ?
C4 C5 1.392(16) . ?
C4 C8 1.514(16) . ?
C5 C6 1.385(15) . ?
C6 C7 1.389(16) . ?
C6 C9 1.518(16) . ?
C8 O6 1.244(15) . ?
C8 O5 1.265(15) . ?
C9 O10 1.194(14) . ?
C9 O27 1.228(16) . ?
C9 Cd3 2.744(13) 1_445 ?
C10 O3 1.235(13) . ?
C10 O4 1.259(13) . ?
C10 C11 1.517(16) . ?
C11 C12 1.363(15) . ?
C11 C16 1.450(15) . ?
C12 C13 1.381(15) . ?
C13 C14 1.350(15) . ?
C13 C18 1.544(15) . ?
C14 C15 1.404(15) . ?
C15 C16 1.421(15) . ?
C15 C17 1.483(15) . ?
C17 O7 1.233(13) . ?
C17 O28 1.287(13) . ?
C18 O8 1.249(14) . ?
C18 O9 1.253(14) . ?
C18 Cd3 2.703(11) 2_866 ?
C19 C20 1.357(16) . ?
C19 N3 1.362(15) . ?
C20 C21 1.348(17) . ?
C21 C22 1.350(16) . ?
C22 C23 1.345(15) . ?
C22 C24 1.538(8) . ?
C23 N3 1.373(15) . ?
C24 N4 1.481(8) . ?
C25A N4 1.476(8) . ?
C25A C26A 1.559(10) . ?
C26A C27A 1.534(10) . ?
C25B N4 1.476(8) . ?
C25B C26B 1.545(10) . ?
C26B C27B 1.542(10) . ?
C28 N1 1.320(15) . ?
C28 C29 1.365(16) . ?
C29 C30 1.373(17) . ?
C30 C31 1.387(16) . ?
C31 C32 1.353(15) . ?
C31 C33 1.528(8) . ?
C32 N1 1.332(14) . ?
C33 N2 1.485(8) . ?
C34A N2 1.483(8) . ?
C34A C35A 1.563(10) . ?
C35A C36A 1.557(10) . ?
C34B C35B 1.542(10) . ?
C34B N2 1.483(8) . ?
C35B C36B 1.534(10) . ?
C37 O15 1.211(14) . ?
C37 N16 1.346(15) 2_565 ?
C37 N5 1.377(16) . ?
C39 N6 1.412(15) . ?
C39 N5 1.448(15) . ?
C40 O16 1.235(14) . ?
C40 N7 1.362(15) . ?
C40 N6 1.371(15) . ?
C41 N8 1.451(14) . ?
C41 N7 1.459(14) . ?
C42 O17 1.206(14) . ?
C42 N8 1.372(15) . ?
C42 N9 1.401(15) . ?
C43 N10 1.433(14) . ?
C43 N9 1.439(14) . ?
C44 O18 1.214(14) . ?
C44 N11 1.353(15) . ?
C44 N10 1.375(16) . ?
C45 N11 1.432(15) . ?
C45 N5 1.458(15) 2_565 ?
C45 C46 1.502(17) . ?
C46 N16 1.440(15) . ?
C46 N10 1.470(14) . ?
C47 N15 1.436(15) . ?
C47 N9 1.443(15) . ?
C47 C48 1.554(16) . ?
C48 N8 1.442(15) . ?
C48 N14 1.453(15) . ?
C49 N13 1.427(14) . ?
C49 N7 1.468(15) . ?
C49 C50 1.557(17) . ?
C50 N6 1.429(15) . ?
C50 N12 1.445(14) . ?
C51 N12 1.438(15) . ?
C51 N11 1.463(15) 2_565 ?
C52 O20 1.215(14) . ?
C52 N13 1.339(16) . ?
C52 N12 1.398(15) . ?
C53 N14 1.437(15) . ?
C53 N13 1.470(15) . ?
C54 O19 1.200(14) . ?
C54 N15 1.339(15) . ?
C54 N14 1.402(15) . ?
C55 N15 1.456(14) . ?
C55 N16 1.476(15) . ?
C56 N23 1.436(14) 2_656 ?
C56 N17 1.464(14) . ?
C57 O21 1.197(13) . ?
C57 N17 1.369(14) . ?
C57 N18 1.372(14) . ?
C58 N18 1.437(14) . ?
C58 N19 1.458(13) . ?
C59 O22 1.235(12) . ?
C59 N20 1.350(14) . ?
C59 N19 1.362(13) . ?
C60 N20 1.423(13) . ?
C60 N21 1.477(14) . ?
C61 O23 1.194(13) . ?
C61 N22 1.347(14) . ?
C61 N21 1.377(14) . ?
C62 N28 1.406(14) 2_656 ?
C62 N22 1.481(14) . ?
C63 N23 1.460(14) . ?
C63 N22 1.463(13) . ?
C63 C64 1.523(16) . ?
C64 N21 1.430(13) . ?
C64 N24 1.455(13) . ?
C65 N25 1.434(14) . ?
C65 N20 1.450(13) . ?
C65 C66 1.546(15) . ?
C66 N26 1.429(14) . ?
C66 N19 1.452(13) . ?
C67 N18 1.440(13) . ?
C67 N27 1.470(13) . ?
C67 C68 1.533(16) . ?
C68 N17 1.429(13) . ?
C68 N28 1.481(13) . ?
C69 O26 1.192(12) . ?
C69 N28 1.353(14) . ?
C69 N27 1.389(14) . ?
C70 N27 1.404(14) . ?
C70 N26 1.479(14) . ?
C71 O25 1.239(13) . ?
C71 N25 1.336(14) . ?
C71 N26 1.363(14) . ?
C72 N24 1.435(13) . ?
C72 N25 1.449(14) . ?
C73 O24 1.225(13) . ?
C73 N23 1.352(13) . ?
C73 N24 1.387(14) . ?
N5 C45 1.458(15) 2_565 ?
N11 C51 1.463(15) 2_565 ?
N16 C37 1.346(15) 2_565 ?
N23 C56 1.436(14) 2_656 ?
N28 C62 1.406(14) 2_656 ?
N29 O13 1.10(2) . ?
N29 O29 1.20(2) . ?
N29 O30 1.39(2) . ?
O8 Cd3 2.429(8) 2_866 ?
O9 Cd3 2.382(9) 2_866 ?
O10 Cd3 2.282(10) 1_445 ?
O27 Cd3 2.527(11) 1_445 ?
C36A C36A 1.92(5) 2_745 ?

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
N3 Cd1 N3 180.0 2_655 . ?
N3 Cd1 O5 89.2(3) 2_655 . ?
N3 Cd1 O5 90.8(3) . . ?
N3 Cd1 O5 90.8(3) 2_655 2_655 ?
N3 Cd1 O5 89.2(3) . 2_655 ?
O5 Cd1 O5 180.0 . 2_655 ?
N3 Cd1 O14 85.1(4) 2_655 . ?
N3 Cd1 O14 94.9(4) . . ?
O5 Cd1 O14 89.4(3) . . ?
O5 Cd1 O14 90.6(3) 2_655 . ?
N3 Cd1 O14 94.9(4) 2_655 2_655 ?
N3 Cd1 O14 85.1(4) . 2_655 ?
O5 Cd1 O14 90.6(3) . 2_655 ?
O5 Cd1 O14 89.4(3) 2_655 2_655 ?
O14 Cd1 O14 180.0 . 2_655 ?
O1 Cd2 N1 106.3(3) . . ?
O1 Cd2 O3 103.8(3) . . ?
N1 Cd2 O3 149.7(3) . . ?
O1 Cd2 O11 102.8(3) . . ?
N1 Cd2 O11 92.4(3) . . ?
O3 Cd2 O11 84.3(3) . . ?
O1 Cd2 O4 156.2(3) . . ?
N1 Cd2 O4 93.7(3) . . ?
O3 Cd2 O4 56.2(3) . . ?
O11 Cd2 O4 88.8(3) . . ?
O1 Cd2 O12 84.6(3) . . ?
N1 Cd2 O12 92.6(3) . . ?
O3 Cd2 O12 86.8(3) . . ?
O11 Cd2 O12 169.6(3) . . ?
O4 Cd2 O12 81.8(3) . . ?
O1 Cd2 C10 130.5(4) . . ?
N1 Cd2 C10 122.0(4) . . ?
O3 Cd2 C10 27.8(3) . . ?
O11 Cd2 C10 86.3(3) . . ?
O4 Cd2 C10 28.4(3) . . ?
O12 Cd2 C10 83.3(3) . . ?
O10 Cd3 O13 110.0(6) 1_665 . ?
O10 Cd3 O7 136.2(3) 1_665 . ?
O13 Cd3 O7 83.7(5) . . ?
O10 Cd3 O9 80.9(4) 1_665 2_866 ?
O13 Cd3 O9 121.5(5) . 2_866 ?
O7 Cd3 O9 128.2(3) . 2_866 ?
O10 Cd3 O8 135.1(4) 1_665 2_866 ?
O13 Cd3 O8 90.6(4) . 2_866 ?
O7 Cd3 O8 83.8(3) . 2_866 ?
O9 Cd3 O8 54.7(3) 2_866 2_866 ?
O10 Cd3 O28 109.3(4) 1_665 . ?
O13 Cd3 O28 136.2(5) . . ?
O7 Cd3 O28 54.3(3) . . ?
O9 Cd3 O28 83.2(3) 2_866 . ?
O8 Cd3 O28 74.7(3) 2_866 . ?
O10 Cd3 O27 51.9(4) 1_665 1_665 ?
O13 Cd3 O27 107.4(5) . 1_665 ?
O7 Cd3 O27 84.5(3) . 1_665 ?
O9 Cd3 O27 121.4(4) 2_866 1_665 ?
O8 Cd3 O27 157.3(4) 2_866 1_665 ?
O28 Cd3 O27 82.7(4) . 1_665 ?
O10 Cd3 C18 108.5(4) 1_665 2_866 ?
O13 Cd3 C18 110.5(5) . 2_866 ?
O7 Cd3 C18 104.5(3) . 2_866 ?
O9 Cd3 C18 27.6(3) 2_866 2_866 ?
O8 Cd3 C18 27.5(3) 2_866 2_866 ?
O28 Cd3 C18 73.9(3) . 2_866 ?
O27 Cd3 C18 141.8(4) 1_665 2_866 ?
O10 Cd3 C17 129.3(4) 1_665 . ?
O13 Cd3 C17 108.6(5) . . ?
O7 Cd3 C17 26.7(3) . . ?
O9 Cd3 C17 105.1(3) 2_866 . ?
O8 Cd3 C17 74.8(3) 2_866 . ?
O28 Cd3 C17 28.0(3) . . ?
O27 Cd3 C17 86.0(4) 1_665 . ?
C18 Cd3 C17 86.9(4) 2_866 . ?
O10 Cd3 C9 25.4(3) 1_665 1_665 ?
O13 Cd3 C9 112.5(5) . 1_665 ?
O7 Cd3 C9 110.8(4) . 1_665 ?
O9 Cd3 C9 100.2(4) 2_866 1_665 ?
O8 Cd3 C9 153.3(3) 2_866 1_665 ?
O28 Cd3 C9 95.4(3) . 1_665 ?
O27 Cd3 C9 26.5(3) 1_665 1_665 ?
C18 Cd3 C9 126.3(4) 2_866 1_665 ?
C17 Cd3 C9 107.9(4) . 1_665 ?
O1 C1 O2 122.4(13) . . ?
O1 C1 C2 118.4(11) . . ?
O2 C1 C2 119.0(12) . . ?
C3 C2 C7 120.0(11) . . ?
C3 C2 C1 120.2(11) . . ?
C7 C2 C1 119.3(10) . . ?
C2 C3 C4 121.6(11) . . ?
C5 C4 C3 119.0(11) . . ?
C5 C4 C8 120.3(11) . . ?
C3 C4 C8 120.3(11) . . ?
C6 C5 C4 119.2(11) . . ?
C5 C6 C7 121.1(11) . . ?
C5 C6 C9 120.8(11) . . ?
C7 C6 C9 118.1(11) . . ?
C6 C7 C2 118.8(11) . . ?
O6 C8 O5 126.3(12) . . ?
O6 C8 C4 116.6(12) . . ?
O5 C8 C4 116.9(12) . . ?
O10 C9 O27 121.6(13) . . ?
O10 C9 C6 120.2(12) . . ?
O27 C9 C6 118.3(12) . . ?
O10 C9 Cd3 55.1(7) . 1_445 ?
O27 C9 Cd3 66.8(8) . 1_445 ?
C6 C9 Cd3 172.1(9) . 1_445 ?
O3 C10 O4 124.7(11) . . ?
O3 C10 C11 116.9(11) . . ?
O4 C10 C11 118.4(11) . . ?
O3 C10 Cd2 60.4(6) . . ?
O4 C10 Cd2 64.3(6) . . ?
C11 C10 Cd2 177.3(9) . . ?
C12 C11 C16 119.2(10) . . ?
C12 C11 C10 121.1(11) . . ?
C16 C11 C10 119.1(10) . . ?
C11 C12 C13 122.7(11) . . ?
C14 C13 C12 119.1(11) . . ?
C14 C13 C18 118.2(10) . . ?
C12 C13 C18 122.0(11) . . ?
C13 C14 C15 121.9(11) . . ?
C14 C15 C16 119.6(11) . . ?
C14 C15 C17 121.5(10) . . ?
C16 C15 C17 118.6(10) . . ?
C15 C16 C11 117.0(11) . . ?
O7 C17 O28 122.1(11) . . ?
O7 C17 C15 119.7(10) . . ?
O28 C17 C15 117.8(11) . . ?
O7 C17 Cd3 58.4(6) . . ?
O28 C17 Cd3 65.0(6) . . ?
C15 C17 Cd3 162.3(8) . . ?
O8 C18 O9 124.0(11) . . ?
O8 C18 C13 118.6(11) . . ?
O9 C18 C13 117.2(10) . . ?
O8 C18 Cd3 63.9(6) . 2_866 ?
O9 C18 Cd3 61.8(6) . 2_866 ?
C13 C18 Cd3 161.8(8) . 2_866 ?
C20 C19 N3 121.9(12) . . ?
C21 C20 C19 120.0(13) . . ?
C20 C21 C22 119.5(11) . . ?
C23 C22 C21 120.2(10) . . ?
C23 C22 C24 118.3(10) . . ?
C21 C22 C24 121.4(10) . . ?
C22 C23 N3 122.0(12) . . ?
N4 C24 C22 110.3(7) . . ?
N4 C25A C26A 99.8(10) . . ?
C27A C26A C25A 113.1(16) . . ?
N4 C25B C26B 120.1(12) . . ?
C25B C26B C27B 107.7(15) . . ?
N1 C28 C29 121.5(12) . . ?
C28 C29 C30 121.8(12) . . ?
C29 C30 C31 115.8(12) . . ?
C32 C31 C30 119.3(10) . . ?
C32 C31 C33 123.2(11) . . ?
C30 C31 C33 117.5(11) . . ?
N1 C32 C31 124.1(11) . . ?
N2 C33 C31 113.0(7) . . ?
N2 C34A C35A 107.1(11) . . ?
C36A C35A C34A 103.3(14) . . ?
C35B C34B N2 125.1(13) . . ?
C34B C35B C36B 103.9(15) . . ?
O15 C37 N16 125.6(13) . 2_565 ?
O15 C37 N5 127.2(12) . . ?
N16 C37 N5 107.2(11) 2_565 . ?
N6 C39 N5 114.7(10) . . ?
O16 C40 N7 126.5(12) . . ?
O16 C40 N6 124.2(12) . . ?
N7 C40 N6 109.3(11) . . ?
N8 C41 N7 112.5(9) . . ?
O17 C42 N8 127.6(11) . . ?
O17 C42 N9 125.0(12) . . ?
N8 C42 N9 107.3(11) . . ?
N10 C43 N9 114.0(10) . . ?
O18 C44 N11 128.3(13) . . ?
O18 C44 N10 124.5(12) . . ?
N11 C44 N10 107.2(11) . . ?
N11 C45 N5 113.8(10) . 2_565 ?
N11 C45 C46 104.9(10) . . ?
N5 C45 C46 104.1(10) 2_565 . ?
N16 C46 N10 115.0(10) . . ?
N16 C46 C45 103.4(10) . . ?
N10 C46 C45 102.8(10) . . ?
N15 C47 N9 116.6(10) . . ?
N15 C47 C48 102.8(9) . . ?
N9 C47 C48 104.0(9) . . ?
N8 C48 N14 114.5(10) . . ?
N8 C48 C47 103.2(10) . . ?
N14 C48 C47 103.2(9) . . ?
N13 C49 N7 114.5(10) . . ?
N13 C49 C50 103.9(10) . . ?
N7 C49 C50 101.2(10) . . ?
N6 C50 N12 116.3(10) . . ?
N6 C50 C49 105.6(10) . . ?
N12 C50 C49 102.0(9) . . ?
N12 C51 N11 112.4(10) . 2_565 ?
O20 C52 N13 128.4(13) . . ?
O20 C52 N12 124.5(13) . . ?
N13 C52 N12 107.0(11) . . ?
N14 C53 N13 113.9(10) . . ?
O19 C54 N15 127.6(12) . . ?
O19 C54 N14 125.3(13) . . ?
N15 C54 N14 107.1(11) . . ?
N15 C55 N16 114.8(10) . . ?
N23 C56 N17 114.3(9) 2_656 . ?
O21 C57 N17 127.0(11) . . ?
O21 C57 N18 126.7(11) . . ?
N17 C57 N18 106.3(10) . . ?
N18 C58 N19 114.1(9) . . ?
O22 C59 N20 125.8(11) . . ?
O22 C59 N19 125.6(11) . . ?
N20 C59 N19 108.5(9) . . ?
N20 C60 N21 114.7(9) . . ?
O23 C61 N22 126.3(11) . . ?
O23 C61 N21 126.2(11) . . ?
N22 C61 N21 107.5(10) . . ?
N28 C62 N22 113.5(9) 2_656 . ?
N23 C63 N22 114.3(9) . . ?
N23 C63 C64 104.1(9) . . ?
N22 C63 C64 104.1(9) . . ?
N21 C64 N24 115.9(9) . . ?
N21 C64 C63 102.6(9) . . ?
N24 C64 C63 103.4(9) . . ?
N25 C65 N20 115.3(9) . . ?
N25 C65 C66 103.6(9) . . ?
N20 C65 C66 104.2(9) . . ?
N26 C66 N19 115.4(10) . . ?
N26 C66 C65 103.2(9) . . ?
N19 C66 C65 101.8(9) . . ?
N18 C67 N27 114.2(9) . . ?
N18 C67 C68 103.3(9) . . ?
N27 C67 C68 103.0(9) . . ?
N17 C68 N28 114.5(9) . . ?
N17 C68 C67 103.3(9) . . ?
N28 C68 C67 104.2(9) . . ?
O26 C69 N28 126.3(12) . . ?
O26 C69 N27 125.2(11) . . ?
N28 C69 N27 108.5(10) . . ?
N27 C70 N26 113.2(9) . . ?
O25 C71 N25 125.4(11) . . ?
O25 C71 N26 124.7(12) . . ?
N25 C71 N26 109.9(10) . . ?
N24 C72 N25 114.1(9) . . ?
O24 C73 N23 126.0(11) . . ?
O24 C73 N24 125.6(11) . . ?
N23 C73 N24 108.4(10) . . ?
C28 N1 C32 117.4(11) . . ?
C28 N1 Cd2 117.4(8) . . ?
C32 N1 Cd2 124.7(8) . . ?
C34B N2 C33 113.7(7) . . ?
C34A N2 C33 113.7(7) . . ?
C19 N3 C23 116.3(11) . . ?
C19 N3 Cd1 122.8(8) . . ?
C23 N3 Cd1 120.8(9) . . ?
C25B N4 C24 115.6(7) . . ?
C25A N4 C24 115.6(7) . . ?
C37 N5 C39 123.1(10) . . ?
C37 N5 C45 111.4(10) . 2_565 ?
C39 N5 C45 124.9(11) . 2_565 ?
C40 N6 C39 122.9(11) . . ?
C40 N6 C50 111.2(10) . . ?
C39 N6 C50 125.7(10) . . ?
C40 N7 C41 122.1(10) . . ?
C40 N7 C49 112.6(10) . . ?
C41 N7 C49 124.1(10) . . ?
C42 N8 C48 113.2(10) . . ?
C42 N8 C41 122.2(11) . . ?
C48 N8 C41 122.9(10) . . ?
C42 N9 C43 121.8(10) . . ?
C42 N9 C47 111.7(10) . . ?
C43 N9 C47 123.4(10) . . ?
C44 N10 C43 123.5(10) . . ?
C44 N10 C46 111.9(10) . . ?
C43 N10 C46 124.5(11) . . ?
C44 N11 C45 113.1(11) . . ?
C44 N11 C51 121.3(11) . 2_565 ?
C45 N11 C51 124.3(9) . 2_565 ?
C52 N12 C51 123.0(11) . . ?
C52 N12 C50 112.5(10) . . ?
C51 N12 C50 123.1(10) . . ?
C52 N13 C49 113.8(10) . . ?
C52 N13 C53 121.1(11) . . ?
C49 N13 C53 123.8(10) . . ?
C54 N14 C53 122.1(10) . . ?
C54 N14 C48 111.5(10) . . ?
C53 N14 C48 123.7(10) . . ?
C54 N15 C47 114.7(10) . . ?
C54 N15 C55 123.0(11) . . ?
C47 N15 C55 121.7(10) . . ?
C37 N16 C46 113.7(11) 2_565 . ?
C37 N16 C55 121.2(11) 2_565 . ?
C46 N16 C55 123.5(10) . . ?
C57 N17 C68 113.6(10) . . ?
C57 N17 C56 121.1(9) . . ?
C68 N17 C56 122.7(9) . . ?
C57 N18 C58 122.7(10) . . ?
C57 N18 C67 112.9(10) . . ?
C58 N18 C67 123.4(9) . . ?
C59 N19 C66 113.0(9) . . ?
C59 N19 C58 123.5(9) . . ?
C66 N19 C58 122.9(9) . . ?
C59 N20 C60 122.0(9) . . ?
C59 N20 C65 111.9(9) . . ?
C60 N20 C65 124.0(9) . . ?
C61 N21 C64 113.4(9) . . ?
C61 N21 C60 121.5(9) . . ?
C64 N21 C60 125.0(9) . . ?
C61 N22 C63 111.1(9) . . ?
C61 N22 C62 120.1(9) . . ?
C63 N22 C62 123.2(9) . . ?
C73 N23 C56 125.0(9) . 2_656 ?
C73 N23 C63 112.0(10) . . ?
C56 N23 C63 122.5(9) 2_656 . ?
C73 N24 C72 121.9(9) . . ?
C73 N24 C64 111.5(9) . . ?
C72 N24 C64 123.2(9) . . ?
C71 N25 C65 111.7(9) . . ?
C71 N25 C72 121.1(10) . . ?
C65 N25 C72 126.9(10) . . ?
C71 N26 C66 111.4(10) . . ?
C71 N26 C70 122.4(9) . . ?
C66 N26 C70 126.0(9) . . ?
C69 N27 C70 123.8(9) . . ?
C69 N27 C67 112.3(9) . . ?
C70 N27 C67 123.1(10) . . ?
C69 N28 C62 122.8(10) . 2_656 ?
C69 N28 C68 112.0(10) . . ?
C62 N28 C68 124.4(9) 2_656 . ?
O13 N29 O29 129(3) . . ?
O13 N29 O30 121(2) . . ?
O29 N29 O30 110(2) . . ?
C1 O1 Cd2 120.1(9) . . ?
C10 O3 Cd2 91.8(7) . . ?
C10 O4 Cd2 87.3(7) . . ?
C8 O5 Cd1 126.0(8) . . ?
C17 O7 Cd3 94.9(7) . . ?
C18 O8 Cd3 88.6(7) . 2_866 ?
C18 O9 Cd3 90.6(7) . 2_866 ?
C9 O10 Cd3 99.5(9) . 1_445 ?
N29 O13 Cd3 104.1(16) . . ?
C9 O27 Cd3 86.6(9) . 1_445 ?
C17 O28 Cd3 87.0(7) . . ?
C35A C36A C36A 80.7(13) . 2_745 ?

_refine_diff_density_max         1.442
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.158

