# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Cd_SK
_database_code_depnum_ccdc_archive 'CCDC 1421588'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H108 Cd4 N20 O12'
_chemical_formula_weight         2615.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   31.093(5)
_cell_length_b                   34.507(6)
_cell_length_c                   24.271(6)
_cell_angle_alpha                90
_cell_angle_beta                 128.646(4)
_cell_angle_gamma                90
_cell_volume                     20338(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4545
_cell_measurement_theta_min      4
_cell_measurement_theta_max      40

_exptl_crystal_description       prism
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_F_000             5312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    3.639
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5131
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17110
_diffrn_reflns_av_unetI/netI     0.4682
_diffrn_reflns_av_R_equivalents  0.1569
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         44.729
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measured_fraction_theta_full 0.359
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_Laue_measured_fraction_full 0.359
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_point_group_measured_fraction_full 0.359
_reflns_number_total             6612
_reflns_number_gt                2273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          SQUEEZE

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 -0.001 -0.002 10536 8230 ' '
_platon_squeeze_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)+(0.2000P)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         6612
_refine_ls_number_parameters     651
_refine_ls_number_restraints     505
_refine_ls_R_factor_all          0.4424
_refine_ls_R_factor_gt           0.2830
_refine_ls_wR_factor_ref         0.5455
_refine_ls_wR_factor_gt          0.4981
_refine_ls_goodness_of_fit_ref   1.447
_refine_ls_restrained_S_all      1.393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.77121(14) 0.43804(10) 0.4238(2) 0.0813(18) Uani 1 1 d . U . . .
O1A O 0.8354(14) 0.4564(10) 0.4041(19) 0.136(13) Uani 1 1 d . U . . .
Cd2 Cd 0.57574(15) 0.73953(11) 0.0488(2) 0.0914(19) Uani 1 1 d . U . . .
O2A O 0.6476(14) 0.7187(11) 0.033(2) 0.152(14) Uani 1 1 d . U . . .
C1 C 0.5369(15) 0.4448(12) 0.377(2) 0.061(12) Uani 1 1 d . U . . .
H1A H 0.5391 0.4431 0.4195 0.073 Uiso 1 1 calc R U . . .
H1B H 0.5188 0.4694 0.3517 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5934(10) 0.4391(9) 0.3942(17) 0.033(10) Uani 1 1 d G U . . .
C3 C 0.6369(14) 0.4161(8) 0.4469(16) 0.093(13) Uani 1 1 d G U . . .
H3 H 0.6328 0.4004 0.4755 0.112 Uiso 1 1 calc R U . . .
C4 C 0.6865(11) 0.4162(9) 0.4579(15) 0.170(16) Uani 1 1 d G U . . .
H4 H 0.7162 0.4005 0.4939 0.204 Uiso 1 1 calc R U . . .
N5 N 0.6925(10) 0.4392(9) 0.4161(17) 0.094(11) Uani 1 1 d G U . . .
C6 C 0.6490(14) 0.4621(7) 0.3633(15) 0.024(10) Uani 1 1 d G U . . .
C7 C 0.5995(11) 0.4621(8) 0.3524(14) 0.127(15) Uani 1 1 d G U . . .
H7 H 0.5697 0.4777 0.3163 0.153 Uiso 1 1 calc R U . . .
C8 C 0.6545(17) 0.4841(11) 0.317(2) 0.039(11) Uani 1 1 d . U . . .
N9 N 0.7068(14) 0.4797(10) 0.3307(19) 0.075(11) Uani 1 1 d . U . . .
C10 C 0.7135(18) 0.4986(12) 0.283(2) 0.062(12) Uani 1 1 d . U . . .
H10 H 0.7462 0.4944 0.2888 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6738(18) 0.5224(12) 0.231(2) 0.060(12) Uani 1 1 d . U . . .
H11 H 0.6806 0.5354 0.2025 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6280(16) 0.5278(11) 0.218(2) 0.027(10) Uani 1 1 d . U . . .
C13 C 0.6174(16) 0.5099(11) 0.266(2) 0.051(11) Uani 1 1 d . U . . .
H13 H 0.5853 0.5165 0.2606 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5846(14) 0.5555(10) 0.167(2) 0.034(11) Uani 1 1 d . U . . .
H14A H 0.5500 0.5419 0.1298 0.040 Uiso 1 1 calc R U . . .
H14B H 0.5771 0.5744 0.1910 0.040 Uiso 1 1 calc R U . . .
O15 O 0.6086(11) 0.5735(8) 0.1399(16) 0.080(9) Uani 1 1 d . U . . .
C16 C 0.5728(14) 0.5971(8) 0.0855(14) 0.070(12) Uani 1 1 d G U . . .
C17 C 0.5995(9) 0.6156(9) 0.0636(16) 0.073(12) Uani 1 1 d G U . . .
H17 H 0.6370 0.6098 0.0858 0.087 Uiso 1 1 calc R U . . .
C18 C 0.5715(14) 0.6425(8) 0.0092(17) 0.072(12) Uani 1 1 d G U . . .
H18 H 0.5897 0.6552 -0.0058 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5167(14) 0.6510(8) -0.0233(14) 0.085(13) Uani 1 1 d G U . . .
C20 C 0.4900(9) 0.6325(10) -0.0014(18) 0.120(14) Uani 1 1 d G U . . .
H20 H 0.4525 0.6383 -0.0236 0.144 Uiso 1 1 calc R U . . .
C21 C 0.5180(15) 0.6056(9) 0.0530(19) 0.124(14) Uani 1 1 d G U . . .
H21 H 0.4998 0.5929 0.0680 0.149 Uiso 1 1 calc R U . . .
C22 C 0.477(2) 0.6765(17) -0.096(3) 0.158(16) Uani 1 1 d . U . . .
H22A H 0.4822 0.6689 -0.1308 0.190 Uiso 1 1 calc R U . . .
H22B H 0.4379 0.6741 -0.1171 0.190 Uiso 1 1 calc R U . . .
N23 N 0.4993(18) 0.7179(15) -0.067(3) 0.134(13) Uani 1 1 d . U . . .
C24 C 0.478(2) 0.7395(16) -0.122(3) 0.125(15) Uani 1 1 d . U . . .
H24 H 0.4523 0.7300 -0.1693 0.150 Uiso 1 1 calc R U . . .
C25 C 0.4988(15) 0.7830(9) -0.105(3) 0.132(15) Uani 1 1 d G U . . .
N26 N 0.5405(15) 0.7912(11) -0.034(2) 0.094(11) Uani 1 1 d G U . . .
C27 C 0.5615(12) 0.8285(14) -0.0132(17) 0.151(16) Uani 1 1 d G U . . .
C28 C 0.5409(18) 0.8577(9) -0.063(3) 0.143(15) Uani 1 1 d G U . . .
H28 H 0.5552 0.8833 -0.0492 0.172 Uiso 1 1 calc R U . . .
C29 C 0.4992(19) 0.8496(13) -0.134(2) 0.309(19) Uani 1 1 d G U . . .
H29 H 0.4851 0.8695 -0.1685 0.371 Uiso 1 1 calc R U . . .
C30 C 0.4782(13) 0.8122(16) -0.1549(15) 0.184(16) Uani 1 1 d G U . . .
H30 H 0.4498 0.8066 -0.2034 0.221 Uiso 1 1 calc R U . . .
C31 C 0.6005(17) 0.8342(15) 0.061(3) 0.088(13) Uani 1 1 d . U . . .
H31 H 0.6132 0.8598 0.0783 0.106 Uiso 1 1 calc R U . . .
N32 N 0.6195(15) 0.8059(11) 0.106(2) 0.081(11) Uani 1 1 d . U . . .
C33 C 0.660(2) 0.8086(18) 0.183(3) 0.160(16) Uani 1 1 d . U . . .
H33A H 0.6746 0.8354 0.1956 0.192 Uiso 1 1 calc R U . . .
H33B H 0.6912 0.7911 0.1991 0.192 Uiso 1 1 calc R U . . .
C34 C 0.6368(16) 0.7978(11) 0.2234(19) 0.129(15) Uani 1 1 d G U . . .
C35 C 0.5883(16) 0.8146(9) 0.2037(16) 0.157(16) Uani 1 1 d G U . . .
H35 H 0.5701 0.8337 0.1676 0.188 Uiso 1 1 calc R U . . .
C36 C 0.5666(11) 0.8035(10) 0.237(2) 0.117(14) Uani 1 1 d G U . . .
H36 H 0.5335 0.8150 0.2234 0.141 Uiso 1 1 calc R U . . .
C37 C 0.5933(14) 0.7756(10) 0.2898(19) 0.102(14) Uani 1 1 d G U . . .
C38 C 0.6417(13) 0.7588(8) 0.3095(15) 0.068(12) Uani 1 1 d G U . . .
H38 H 0.6599 0.7397 0.3456 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6634(10) 0.7699(10) 0.2763(19) 0.094(13) Uani 1 1 d G U . . .
H39 H 0.6965 0.7584 0.2898 0.112 Uiso 1 1 calc R U . . .
O40 O 0.5705(14) 0.7690(11) 0.321(2) 0.138(12) Uani 1 1 d . U . . .
C41 C 0.410(2) 0.7384(16) 0.128(3) 0.124(15) Uani 1 1 d . U . . .
H41A H 0.3721 0.7447 0.0843 0.149 Uiso 1 1 calc R U . . .
H41B H 0.4079 0.7137 0.1470 0.149 Uiso 1 1 calc R U . . .
C42 C 0.4487(13) 0.7345(10) 0.1104(18) 0.071(12) Uani 1 1 d G U . . .
C43 C 0.4317(10) 0.7578(9) 0.0533(18) 0.156(16) Uani 1 1 d G U . . .
H43 H 0.3983 0.7720 0.0293 0.188 Uiso 1 1 calc R U . . .
C44 C 0.4635(15) 0.7603(8) 0.0312(14) 0.116(14) Uani 1 1 d G U . . .
H44 H 0.4518 0.7762 -0.0078 0.140 Uiso 1 1 calc R U . . .
N45 N 0.5123(13) 0.7394(9) 0.0663(18) 0.086(11) Uani 1 1 d G U . . .
C46 C 0.5293(9) 0.7161(8) 0.1234(17) 0.079(13) Uani 1 1 d G U . . .
C47 C 0.4975(14) 0.7136(8) 0.1454(14) 0.081(13) Uani 1 1 d G U . . .
H47 H 0.5092 0.6977 0.1845 0.097 Uiso 1 1 calc R U . . .
C48 C 0.5746(8) 0.6915(8) 0.1625(15) 0.063(12) Uani 1 1 d G U . . .
N49 N 0.6062(12) 0.6986(7) 0.1412(12) 0.052(10) Uani 1 1 d G U . . .
C50 C 0.6580(12) 0.6819(9) 0.1774(17) 0.159(16) Uani 1 1 d G U . . .
H50 H 0.6796 0.6868 0.1628 0.191 Uiso 1 1 calc R U . . .
C51 C 0.6782(9) 0.6580(9) 0.2351(17) 0.143(15) Uani 1 1 d G U . . .
H51 H 0.7137 0.6466 0.2599 0.171 Uiso 1 1 calc R U . . .
C52 C 0.6466(14) 0.6509(8) 0.2564(13) 0.085(13) Uani 1 1 d G U . . .
C53 C 0.5948(13) 0.6676(9) 0.2202(17) 0.076(13) Uani 1 1 d G U . . .
H53 H 0.5732 0.6627 0.2348 0.091 Uiso 1 1 calc R U . . .
C54 C 0.6632(17) 0.6230(13) 0.318(2) 0.090(13) Uani 1 1 d . U . . .
H54A H 0.6358 0.6019 0.3001 0.107 Uiso 1 1 calc R U . . .
H54B H 0.6667 0.6372 0.3556 0.107 Uiso 1 1 calc R U . . .
O55 O 0.7208(12) 0.6063(9) 0.3442(17) 0.096(10) Uani 1 1 d . U . . .
C56 C 0.7396(15) 0.5807(9) 0.3948(17) 0.103(14) Uani 1 1 d G U . . .
C57 C 0.7900(16) 0.5665(10) 0.4171(19) 0.092(13) Uani 1 1 d G U . . .
H57 H 0.8043 0.5744 0.3938 0.110 Uiso 1 1 calc R U . . .
C58 C 0.8196(11) 0.5407(10) 0.473(2) 0.109(14) Uani 1 1 d G U . . .
H58 H 0.8540 0.5310 0.4885 0.131 Uiso 1 1 calc R U . . .
C59 C 0.7987(17) 0.5291(9) 0.5072(16) 0.103(14) Uani 1 1 d G U . . .
C60 C 0.7482(18) 0.5432(12) 0.485(2) 0.166(16) Uani 1 1 d G U . . .
H60 H 0.7340 0.5353 0.5082 0.199 Uiso 1 1 calc R U . . .
C61 C 0.7187(12) 0.5690(12) 0.429(2) 0.200(17) Uani 1 1 d G U . . .
H61 H 0.6842 0.5787 0.4136 0.240 Uiso 1 1 calc R U . . .
C62 C 0.839(3) 0.504(2) 0.582(4) 0.203(17) Uani 1 1 d . U . . .
H62A H 0.8780 0.5105 0.6094 0.244 Uiso 1 1 calc R U . . .
H62B H 0.8271 0.5060 0.6113 0.244 Uiso 1 1 calc R U . . .
N63 N 0.8255(19) 0.4606(16) 0.546(3) 0.145(14) Uani 1 1 d . U . . .
C64 C 0.850(2) 0.4344(10) 0.593(3) 0.117(15) Uani 1 1 d D U . . .
H64 H 0.8733 0.4412 0.6411 0.140 Uiso 1 1 calc R U . . .
C65 C 0.8430(13) 0.3921(8) 0.571(2) 0.064(12) Uani 1 1 d DG U . . .
N66 N 0.8125(11) 0.3837(10) 0.500(2) 0.087(11) Uani 1 1 d G U . . .
C67 C 0.8056(11) 0.3455(13) 0.4774(15) 0.096(13) Uani 1 1 d G U . . .
C68 C 0.8291(15) 0.3156(7) 0.527(3) 0.122(14) Uani 1 1 d G U . . .
H68 H 0.8244 0.2895 0.5116 0.147 Uiso 1 1 calc R U . . .
C69 C 0.8596(14) 0.3240(11) 0.598(2) 0.156(16) Uani 1 1 d G U . . .
H69 H 0.8757 0.3036 0.6317 0.187 Uiso 1 1 calc R U . . .
C70 C 0.8666(12) 0.3623(14) 0.6202(14) 0.203(17) Uani 1 1 d G U . . .
H70 H 0.8874 0.3680 0.6690 0.243 Uiso 1 1 calc R U . . .
C71 C 0.7693(15) 0.3489(13) 0.398(2) 0.058(12) Uani 1 1 d . U . . .
H71 H 0.7607 0.3253 0.3725 0.070 Uiso 1 1 calc R U . . .
N72 N 0.7498(16) 0.3783(12) 0.362(2) 0.093(12) Uani 1 1 d . U . . .
C73 C 0.713(2) 0.3672(16) 0.287(3) 0.139(15) Uani 1 1 d . U . . .
H73A H 0.7139 0.3388 0.2817 0.167 Uiso 1 1 calc R U . . .
H73B H 0.7250 0.3800 0.2617 0.167 Uiso 1 1 calc R U . . .
C74 C 0.6515(9) 0.3810(9) 0.2535(18) 0.082(13) Uani 1 1 d G U . . .
C75 C 0.6281(15) 0.3642(8) 0.2812(15) 0.126(14) Uani 1 1 d G U . . .
H75 H 0.6484 0.3459 0.3184 0.151 Uiso 1 1 calc R U . . .
C76 C 0.5749(16) 0.3742(10) 0.2544(19) 0.194(17) Uani 1 1 d G U . . .
H76 H 0.5589 0.3628 0.2733 0.233 Uiso 1 1 calc R U . . .
C77 C 0.5452(10) 0.4010(10) 0.1999(18) 0.079(13) Uani 1 1 d G U . . .
C78 C 0.5686(13) 0.4178(8) 0.1722(14) 0.070(12) Uani 1 1 d G U . . .
H78 H 0.5483 0.4362 0.1349 0.084 Uiso 1 1 calc R U . . .
C79 C 0.6218(13) 0.4079(9) 0.1990(17) 0.080(13) Uani 1 1 d G U . . .
H79 H 0.6378 0.4193 0.1801 0.096 Uiso 1 1 calc R U . . .
O80 O 0.4895(11) 0.4102(8) 0.1692(15) 0.079(9) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N5 2.33(2) . ?
Cd1 N9 2.35(4) . ?
Cd1 N66 2.37(2) . ?
Cd1 N72 2.38(4) . ?
Cd1 N63 2.45(5) . ?
Cd1 O1A 2.41(3) . ?
Cd2 N45 2.26(2) . ?
Cd2 N49 2.29(2) . ?
Cd2 N26 2.38(3) . ?
Cd2 N23 2.40(5) . ?
Cd2 N32 2.58(4) . ?
Cd2 O2A 2.59(3) . ?
C1 O80 1.49(4) 2_655 ?
C1 C2 1.55(4) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 N5 1.3900 . ?
N5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C8 1.46(4) . ?
C8 C13 1.37(4) . ?
C8 N9 1.45(4) . ?
N9 C10 1.45(4) . ?
C10 C11 1.36(5) . ?
C11 C12 1.27(4) . ?
C12 C14 1.47(4) . ?
C12 C13 1.53(4) . ?
C14 O15 1.42(4) . ?
O15 C16 1.34(3) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 C22 1.64(6) . ?
C20 C21 1.3900 . ?
C22 N23 1.55(6) . ?
N23 C24 1.30(6) . ?
C24 C25 1.58(5) . ?
C25 N26 1.3900 . ?
C25 C30 1.3900 . ?
N26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C31 1.42(5) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C31 N32 1.31(5) . ?
N32 C33 1.46(6) . ?
C33 C34 1.59(6) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 O40 1.35(4) . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
O40 C41 1.44(5) 2_655 ?
C41 O40 1.44(5) 2_655 ?
C41 C42 1.52(5) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 N45 1.3900 . ?
N45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C46 C48 1.39(3) . ?
C48 N49 1.3900 . ?
C48 C53 1.3900 . ?
N49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C54 1.56(4) . ?
C54 O55 1.59(4) . ?
O55 C56 1.32(4) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C59 C62 1.67(7) . ?
C60 C61 1.3900 . ?
C62 N63 1.63(7) . ?
N63 C64 1.26(6) . ?
C64 C65 1.52(2) . ?
C65 N66 1.3900 . ?
C65 C70 1.3900 . ?
N66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C71 1.52(5) . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C71 N72 1.22(4) . ?
N72 C73 1.48(5) . ?
C73 C74 1.62(5) . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 O80 1.43(3) . ?
C78 C79 1.3900 . ?
O80 C1 1.49(4) 2_655 ?

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
N5 Cd1 N9 72.0(13) . . ?
N5 Cd1 N66 96.3(11) . . ?
N9 Cd1 N66 162.7(12) . . ?
N5 Cd1 N72 95.5(11) . . ?
N9 Cd1 N72 100.9(14) . . ?
N66 Cd1 N72 66.8(15) . . ?
N5 Cd1 N63 89.2(12) . . ?
N9 Cd1 N63 119.9(15) . . ?
N66 Cd1 N63 71.4(16) . . ?
N72 Cd1 N63 138.3(17) . . ?
N5 Cd1 O1A 159.4(12) . . ?
N9 Cd1 O1A 87.8(13) . . ?
N66 Cd1 O1A 104.4(10) . . ?
N72 Cd1 O1A 92.5(12) . . ?
N63 Cd1 O1A 97.3(14) . . ?
N45 Cd2 N49 72.1(12) . . ?
N45 Cd2 N26 99.4(12) . . ?
N49 Cd2 N26 167.7(11) . . ?
N45 Cd2 N23 83.0(13) . . ?
N49 Cd2 N23 117.1(14) . . ?
N26 Cd2 N23 69.4(17) . . ?
N45 Cd2 N32 97.3(10) . . ?
N49 Cd2 N32 105.1(12) . . ?
N26 Cd2 N32 66.5(15) . . ?
N23 Cd2 N32 135.3(16) . . ?
N45 Cd2 O2A 163.7(12) . . ?
N49 Cd2 O2A 96.0(12) . . ?
N26 Cd2 O2A 94.0(10) . . ?
N23 Cd2 O2A 93.3(13) . . ?
N32 Cd2 O2A 96.5(11) . . ?
O80 C1 C2 96(3) 2_655 . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 128(3) . . ?
C7 C2 C1 112(3) . . ?
C2 C3 C4 120.0 . . ?
N5 C4 C3 120.0 . . ?
C4 N5 C6 120.0 . . ?
C4 N5 Cd1 123(2) . . ?
C6 N5 Cd1 117(2) . . ?
C7 C6 N5 120.0 . . ?
C7 C6 C8 120(3) . . ?
N5 C6 C8 120(3) . . ?
C6 C7 C2 120.0 . . ?
C13 C8 N9 118(4) . . ?
C13 C8 C6 127(4) . . ?
N9 C8 C6 115(4) . . ?
C10 N9 C8 118(4) . . ?
C10 N9 Cd1 125(3) . . ?
C8 N9 Cd1 117(3) . . ?
C11 C10 N9 121(4) . . ?
C12 C11 C10 123(5) . . ?
C11 C12 C14 127(4) . . ?
C11 C12 C13 120(4) . . ?
C14 C12 C13 112(3) . . ?
C8 C13 C12 119(4) . . ?
O15 C14 C12 102(3) . . ?
C16 O15 C14 112(3) . . ?
O15 C16 C17 109(3) . . ?
O15 C16 C21 131(3) . . ?
C17 C16 C21 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C22 124(3) . . ?
C20 C19 C22 116(3) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C16 120.0 . . ?
N23 C22 C19 101(4) . . ?
C24 N23 C22 106(5) . . ?
C24 N23 Cd2 122(4) . . ?
C22 N23 Cd2 131(4) . . ?
N23 C24 C25 114(6) . . ?
N26 C25 C30 120.0 . . ?
N26 C25 C24 116(4) . . ?
C30 C25 C24 124(4) . . ?
C25 N26 C27 120.0 . . ?
C25 N26 Cd2 118(3) . . ?
C27 N26 Cd2 122(3) . . ?
C28 C27 N26 120.0 . . ?
C28 C27 C31 125(5) . . ?
N26 C27 C31 115(5) . . ?
C27 C28 C29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C25 120.0 . . ?
N32 C31 C27 123(5) . . ?
C31 N32 C33 127(5) . . ?
C31 N32 Cd2 114(3) . . ?
C33 N32 Cd2 119(4) . . ?
N32 C33 C34 114(4) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 120(4) . . ?
C39 C34 C33 120(4) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
O40 C37 C38 125(4) . . ?
O40 C37 C36 115(4) . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C37 O40 C41 121(4) . 2_655 ?
O40 C41 C42 108(4) 2_655 . ?
C43 C42 C47 120.0 . . ?
C43 C42 C41 111(4) . . ?
C47 C42 C41 129(4) . . ?
C42 C43 C44 120.0 . . ?
N45 C44 C43 120.0 . . ?
C44 N45 C46 120.0 . . ?
C44 N45 Cd2 129(2) . . ?
C46 N45 Cd2 111(2) . . ?
C47 C46 N45 120.0 . . ?
C47 C46 C48 111(3) . . ?
N45 C46 C48 129(3) . . ?
C46 C47 C42 120.0 . . ?
N49 C48 C53 120.0 . . ?
N49 C48 C46 107(3) . . ?
C53 C48 C46 133(3) . . ?
C48 N49 C50 120.0 . . ?
C48 N49 Cd2 121.1(19) . . ?
C50 N49 Cd2 118.8(19) . . ?
N49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C54 125(3) . . ?
C53 C52 C54 115(3) . . ?
C52 C53 C48 120.0 . . ?
C52 C54 O55 103(3) . . ?
C56 O55 C54 111(3) . . ?
O55 C56 C57 109(4) . . ?
O55 C56 C61 130(4) . . ?
C57 C56 C61 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 C62 119(4) . . ?
C60 C59 C62 120(4) . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C56 120.0 . . ?
N63 C62 C59 98(5) . . ?
C64 N63 C62 111(5) . . ?
C64 N63 Cd1 115(4) . . ?
C62 N63 Cd1 133(4) . . ?
N63 C64 C65 120(5) . . ?
N66 C65 C70 120.0 . . ?
N66 C65 C64 118(4) . . ?
C70 C65 C64 122(4) . . ?
C67 N66 C65 120.0 . . ?
C67 N66 Cd1 125(3) . . ?
C65 N66 Cd1 115(3) . . ?
N66 C67 C68 120.0 . . ?
N66 C67 C71 103(4) . . ?
C68 C67 C71 137(4) . . ?
C67 C68 C69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C65 120.0 . . ?
N72 C71 C67 128(5) . . ?
C71 N72 C73 109(4) . . ?
C71 N72 Cd1 117(4) . . ?
C73 N72 Cd1 134(4) . . ?
N72 C73 C74 107(4) . . ?
C75 C74 C79 120.0 . . ?
C75 C74 C73 117(3) . . ?
C79 C74 C73 123(3) . . ?
C74 C75 C76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 O80 119(3) . . ?
C76 C77 O80 121(3) . . ?
C77 C78 C79 120.0 . . ?
C78 C79 C74 120.0 . . ?
C77 O80 C1 119(3) . 2_655 ?

_refine_diff_density_max         1.367
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.281

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_Cd_2C
_database_code_depnum_ccdc_archive 'CCDC 1421589'
_audit_update_record             
;
2016-04-11 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H56 B Cd2 F4 N10 O8'
_chemical_formula_weight         1476.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

_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'
'x, -y, -z+1/2'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x, y, z-1/2'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.5188(5)
_cell_length_b                   15.3848(7)
_cell_length_c                   42.5644(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8197.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    454
_cell_measurement_theta_min      4
_cell_measurement_theta_max      40

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             2988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.661
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6552
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II duo'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40162
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         70.268
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3953
_reflns_number_gt                3116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3953
_refine_ls_number_parameters     282
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.2219
_refine_ls_wR_factor_gt          0.2078
_refine_ls_goodness_of_fit_ref   1.449
_refine_ls_restrained_S_all      1.469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.10979(2) 0.0534(3) Uani 1 2 d S T P . .
N2 N 0.1021(2) 0.0343(2) 0.15458(8) 0.0428(7) Uani 1 1 d . . . . .
C3 C 0.1956(3) 0.0728(3) 0.15454(11) 0.0553(11) Uani 1 1 d . . . . .
H3 H 0.2305 0.0812 0.1350 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2469(3) 0.1023(3) 0.18192(10) 0.0493(10) Uani 1 1 d . . . . .
H4 H 0.3159 0.1278 0.1808 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1966(2) 0.0938(2) 0.20986(9) 0.0400(8) Uani 1 1 d . . . . .
C6 C 0.0970(2) 0.0526(2) 0.20997(8) 0.0349(8) Uani 1 1 d . . . . .
H6 H 0.0595 0.0455 0.2292 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0529(3) 0.0221(2) 0.18236(9) 0.0358(8) Uani 1 1 d . . . . .
C8 C 0.2417(3) 0.1255(2) 0.24057(10) 0.0408(8) Uani 1 1 d . . . . .
H8A H 0.2669 0.0759 0.2534 0.049 Uiso 1 1 calc R U . . .
H8B H 0.3026 0.1652 0.2368 0.049 Uiso 1 1 calc R U . . .
O9 O 0.1574(2) 0.17037(18) 0.25640(7) 0.0442(7) Uani 1 1 d . . . . .
C10 C 0.1625(2) 0.1784(2) 0.28839(10) 0.0439(9) Uani 1 1 d . . . . .
C11 C 0.0709(3) 0.2113(3) 0.30293(11) 0.0565(11) Uani 1 1 d . . . . .
H11 H 0.0116 0.2291 0.2906 0.068 Uiso 1 1 calc R U . . .
C12 C 0.0667(3) 0.2178(3) 0.33518(12) 0.0607(12) Uani 1 1 d . . . . .
H12 H 0.0043 0.2401 0.3450 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1519(4) 0.1923(3) 0.35331(12) 0.0610(11) Uani 1 1 d . . . . .
C14 C 0.2426(4) 0.1629(3) 0.33948(12) 0.0593(11) Uani 1 1 d . . . . .
H14 H 0.3016 0.1467 0.3522 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2508(3) 0.1559(2) 0.30643(11) 0.0499(10) Uani 1 1 d . . . . .
H15 H 0.3149 0.1363 0.2968 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1459(6) 0.1964(4) 0.38924(14) 0.0898(19) Uani 1 1 d D . . . .
N17 N -0.1421(7) 0.0985(5) 0.09690(19) 0.068(2) Uani 0.5 1 d . . P A -1
C18 C -0.2175(7) 0.0656(8) 0.0799(2) 0.073(3) Uani 0.5 1 d . . P A -1
H18 H -0.2794 0.0993 0.0755 0.087 Uiso 0.5 1 calc R U P A -1
C19 C -0.2089(6) -0.0217(4) 0.06747(19) 0.070(3) Uani 0.5 1 d G . P A -1
N20 N -0.1214(5) -0.0690(4) 0.07796(19) 0.055(2) Uani 0.5 1 d G . P A -1
C21 C -0.1104(5) -0.1559(4) 0.06964(19) 0.065(3) Uani 0.5 1 d G . P A -1
C22 C -0.1871(7) -0.1955(4) 0.0508(2) 0.077(3) Uani 0.5 1 d G . P A -1
H22 H -0.1796 -0.2549 0.0452 0.093 Uiso 0.5 1 calc R U P A -1
C23 C -0.2747(6) -0.1482(6) 0.04035(18) 0.092(4) Uani 0.5 1 d G . P A -1
H23 H -0.3270 -0.1752 0.0275 0.110 Uiso 0.5 1 calc R U P A -1
C24 C -0.2856(5) -0.0613(6) 0.04866(18) 0.079(3) Uani 0.5 1 d G . P A -1
H24 H -0.3455 -0.0289 0.0415 0.095 Uiso 0.5 1 calc R U P A -1
C25 C -0.0169(9) -0.1967(8) 0.0820(3) 0.069(3) Uani 0.5 1 d . . P A -1
H25 H -0.0023 -0.2551 0.0761 0.083 Uiso 0.5 1 calc R U P A -1
N26 N 0.0473(7) -0.1586(5) 0.10029(19) 0.0592(18) Uani 0.5 1 d . . P A -1
O1A O 0.1467(12) 0.0125(7) 0.0753(3) 0.099(4) Uani 0.5 1 d D . P A -2
C2A C 0.1521(13) 0.0951(10) 0.0711(4) 0.096(5) Uani 0.5 1 d D . P A -2
O3A O 0.0918(8) 0.1439(7) 0.0882(3) 0.101(3) Uani 0.5 1 d D . P A -2
C4A C 0.2295(16) 0.1357(12) 0.0486(5) 0.140(8) Uani 0.5 1 d D . P A -2
H4A1 H 0.2057 0.1947 0.0434 0.209 Uiso 0.5 1 calc R U P A -2
H4A2 H 0.2331 0.1008 0.0294 0.209 Uiso 0.5 1 calc R U P A -2
H4A3 H 0.3004 0.1383 0.0583 0.209 Uiso 0.5 1 calc R U P A -2
F3B F 0.4115(4) 0.0035(3) 0.2806(3) 0.084(2) Uani 0.5 1 d . . P B -2
F1 F 0.5000 0.0828(10) 0.2500 0.223(6) Uani 1 2 d S T P B .
B7 B 0.5000 0.0000 0.2643(5) 0.081(7) Uani 0.5 2 d S T P . .
H16A H 0.195(8) 0.233(7) 0.401(2) 0.097 Uiso 0.5 1 d D U P C -1
H16B H 0.122(9) 0.254(3) 0.392(3) 0.097 Uiso 0.5 1 d D U P D -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 N20 2.296(5) . ?
Cd1 O1A 2.359(13) . ?
Cd1 N2 2.355(3) . ?
Cd1 N2 2.355(3) 2 ?
Cd1 N17 2.401(8) . ?
Cd1 N26 2.543(8) . ?
N2 C3 1.312(4) . ?
N2 C7 1.346(5) . ?
C3 C4 1.406(6) . ?
C4 C5 1.352(5) . ?
C5 C6 1.399(4) . ?
C5 C8 1.505(5) . ?
C6 C7 1.381(5) . ?
C7 C7 1.489(6) 2 ?
C8 O9 1.430(5) . ?
O9 C10 1.369(5) . ?
C10 C15 1.390(5) . ?
C10 C11 1.398(5) . ?
C11 C12 1.377(6) . ?
C12 C13 1.373(7) . ?
C13 C14 1.357(6) . ?
C13 C16 1.532(7) . ?
C14 C15 1.415(7) . ?
N17 C18 1.293(12) . ?
N17 C16 1.618(10) 4 ?
C18 C19 1.448(12) . ?
C19 N20 1.3900 . ?
C19 C24 1.3900 . ?
N20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C25 1.427(13) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C25 N26 1.264(13) . ?
N26 C16 1.436(10) 3 ?
O1A C2A 1.287(13) . ?
C2A O3A 1.291(14) . ?
C2A C4A 1.497(14) . ?
F3B B7 1.307(14) . ?
F1 B7 1.412(16) 3 ?
F1 B7 1.412(16) . ?
B7 B7 1.22(4) 3 ?
B7 F1 1.412(16) 2_655 ?

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
N20 Cd1 N2 160.1(2) . . ?
O1A Cd1 N2 93.6(3) . . ?
N20 Cd1 N2 90.9(2) . 2 ?
O1A Cd1 N2 160.8(4) . 2 ?
N2 Cd1 N2 71.90(14) . 2 ?
N20 Cd1 N17 70.5(3) . . ?
N2 Cd1 N17 116.5(2) . . ?
N2 Cd1 N17 85.7(2) 2 . ?
N20 Cd1 N26 67.4(3) . . ?
N2 Cd1 N26 102.6(2) . . ?
N2 Cd1 N26 92.3(2) 2 . ?
N17 Cd1 N26 137.9(3) . . ?
C3 N2 C7 118.2(3) . . ?
C3 N2 Cd1 125.8(3) . . ?
C7 N2 Cd1 115.6(2) . . ?
N2 C3 C4 123.5(4) . . ?
C5 C4 C3 119.0(3) . . ?
C4 C5 C6 117.5(3) . . ?
C4 C5 C8 123.9(3) . . ?
C6 C5 C8 118.6(3) . . ?
C7 C6 C5 120.5(3) . . ?
N2 C7 C6 121.2(3) . . ?
N2 C7 C7 118.1(2) . 2 ?
C6 C7 C7 120.7(2) . 2 ?
O9 C8 C5 106.8(3) . . ?
C10 O9 C8 118.5(3) . . ?
O9 C10 C15 124.4(3) . . ?
O9 C10 C11 115.8(3) . . ?
C15 C10 C11 119.9(4) . . ?
C12 C11 C10 119.9(4) . . ?
C11 C12 C13 120.7(4) . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 C16 119.2(5) . . ?
C12 C13 C16 120.8(5) . . ?
C13 C14 C15 121.2(4) . . ?
C10 C15 C14 118.2(4) . . ?
C18 N17 C16 123.1(8) . 4 ?
C18 N17 Cd1 115.0(7) . . ?
C16 N17 Cd1 121.8(5) 4 . ?
N17 C18 C19 120.9(8) . . ?
N20 C19 C24 120.0 . . ?
N20 C19 C18 115.3(6) . . ?
C24 C19 C18 124.4(6) . . ?
C21 N20 C19 120.0 . . ?
C21 N20 Cd1 122.0(4) . . ?
C19 N20 Cd1 118.0(4) . . ?
N20 C21 C22 120.0 . . ?
N20 C21 C25 114.2(6) . . ?
C22 C21 C25 125.8(6) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
N26 C25 C21 123.0(10) . . ?
C25 N26 C16 123.4(9) . 3 ?
C25 N26 Cd1 113.3(8) . . ?
C16 N26 Cd1 122.7(5) 3 . ?
C2A O1A Cd1 102.0(9) . . ?
O1A C2A O3A 117.7(12) . . ?
O1A C2A C4A 122.4(14) . . ?
O3A C2A C4A 119.8(14) . . ?
B7 F1 B7 51.2(18) 3 . ?
B7 B7 F3B 122.0(10) 3 . ?
B7 B7 F1 64.4(9) 3 2_655 ?
F3B B7 F1 105.4(3) . 2_655 ?
B7 B7 F1 64.4(9) 3 . ?
F3B B7 F1 101.1(3) . . ?
F1 B7 F1 128.8(18) 2_655 . ?

_refine_diff_density_max         1.326
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-3


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.056 -0.006 0.000 947 407 ' '
2 -0.085 0.450 0.500 947 407 ' '
_platon_squeeze_details          ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1443403'
_audit_update_record             
;
2015-12-19 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H69 Cd3 F9 N15 O24 Re3'
_chemical_formula_weight         2991.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   18.6042(6)
_cell_length_b                   18.6042(6)
_cell_length_c                   51.5285(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15445.4(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      3
_cell_measurement_theta_max      90

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_F_000             8676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    12.429
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker apex2 duo'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49542
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         3.235
_diffrn_reflns_theta_max         72.420
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6716
_reflns_number_gt                6371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.999
_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+16.6672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.426(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6716
_refine_ls_number_parameters     479
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.28529(3) 0.38873(3) 0.41698(2) 0.03762(16) Uani 1 1 d . . . . .
N1 N 0.6843(5) 0.0277(5) 0.39616(18) 0.0415(17) Uani 1 1 d . . . . .
C2 C 0.7464(7) 0.0487(7) 0.3802(3) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.7583 0.0070 0.3747 0.067 Uiso 1 1 calc R U . . .
C3 C 0.7961(7) 0.1296(7) 0.3709(3) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.8400 0.1422 0.3591 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7803(6) 0.1908(7) 0.3792(2) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.7153(6) 0.1698(5) 0.3957(2) 0.0423(19) Uani 1 1 d . . . . .
H5 H 0.7027 0.2108 0.4013 0.051 Uiso 1 1 calc R U . . .
C6 C 0.6671(6) 0.0873(5) 0.40423(19) 0.0386(19) Uani 1 1 d . . . . .
C7 C 0.5985(6) 0.0613(5) 0.42310(18) 0.0369(18) Uani 1 1 d . . . . .
N8 N 0.5658(5) -0.0160(4) 0.43289(16) 0.0359(15) Uani 1 1 d . . . . .
C9 C 0.5059(6) -0.0403(6) 0.4511(2) 0.0407(18) Uani 1 1 d . . . . .
H9 H 0.4854 -0.0930 0.4591 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4731(6) 0.0098(6) 0.4586(2) 0.0422(19) Uani 1 1 d . . . . .
H10 H 0.4295 -0.0098 0.4710 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5044(6) 0.0869(6) 0.4480(2) 0.0407(19) Uani 1 1 d . . . . .
C12 C 0.5686(6) 0.1148(6) 0.4301(2) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.5917 0.1686 0.4227 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4694(6) 0.1416(6) 0.4548(2) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.4996 0.2006 0.4554 0.052 Uiso 1 1 calc R U . . .
O14 O 0.3830(5) 0.0900(5) 0.4602(2) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.3351(7) 0.1274(7) 0.4609(3) 0.052(2) Uani 1 1 d . . . . .
C16 C 0.2500(7) 0.0727(7) 0.4605(3) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.2292 0.0145 0.4602 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1958(8) 0.1027(7) 0.4606(3) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.1377 0.0651 0.4611 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2257(6) 0.1885(6) 0.4599(2) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.3109(6) 0.2405(6) 0.46283(19) 0.0397(18) Uani 1 1 d . . . . .
H19 H 0.3318 0.2982 0.4652 0.048 Uiso 1 1 calc R U . . .
C20 C 0.3666(6) 0.2113(6) 0.46246(19) 0.0389(18) Uani 1 1 d . . . . .
H20 H 0.4247 0.2484 0.4633 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1656(6) 0.2202(7) 0.4589(2) 0.048(2) Uani 1 1 d . . . . .
H21 H 0.1294 0.2154 0.4727 0.058 Uiso 1 1 calc R U . . .
N22 N 0.1708(4) 0.2600(4) 0.43368(16) 0.0357(15) Uani 1 1 d . . . . .
C23 C 0.1079(6) 0.2248(6) 0.4188(2) 0.041(2) Uani 1 1 d . . . . .
H23 H 0.0611 0.1737 0.4239 0.050 Uiso 1 1 calc R U . . .
C24 C 0.1070(6) 0.2621(6) 0.3941(2) 0.0409(19) Uani 1 1 d . . . . .
N25 N 0.1734(4) 0.3357(5) 0.38826(18) 0.0364(17) Uani 1 1 d . . . . .
C26 C 0.1760(6) 0.3779(6) 0.3675(2) 0.0408(19) Uani 1 1 d . . . . .
C27 C 0.1122(7) 0.3460(7) 0.3493(2) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.1159 0.3757 0.3339 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0425(7) 0.2691(7) 0.3545(2) 0.052(3) Uani 1 1 d . . . . .
H28 H -0.0031 0.2464 0.3428 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0401(6) 0.2263(6) 0.3764(2) 0.048(2) Uani 1 1 d . . . . .
H29 H -0.0062 0.1729 0.3797 0.058 Uiso 1 1 calc R U . . .
C30 C 0.2507(6) 0.4599(6) 0.3643(2) 0.0414(19) Uani 1 1 d . . . . .
H30 H 0.2559 0.4934 0.3497 0.050 Uiso 1 1 calc R U . . .
N31 N 0.3077(5) 0.4858(5) 0.38108(19) 0.0443(18) Uani 1 1 d . . . . .
C32 C 0.3769(6) 0.5728(7) 0.3785(3) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.3703 0.6197 0.3756 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4592(6) 0.5758(6) 0.3811(2) 0.044(2) Uani 1 1 d . . . . .
C34 C 0.5156(6) 0.6256(6) 0.4000(2) 0.042(2) Uani 1 1 d . . . . .
H34 H 0.5011 0.6563 0.4115 0.051 Uiso 1 1 calc R U . . .
C35 C 0.5918(6) 0.6312(5) 0.4023(2) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.6292 0.6647 0.4156 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6143(6) 0.5877(6) 0.3853(2) 0.042(2) Uani 1 1 d . . . . .
C37 C 0.5598(6) 0.5373(6) 0.3663(2) 0.0422(19) Uani 1 1 d . . . . .
H37 H 0.5745 0.5071 0.3547 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4810(6) 0.5322(6) 0.3648(2) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.4425 0.4975 0.3520 0.052 Uiso 1 1 calc R U . . .
O39 O 0.6915(4) 0.5986(4) 0.38932(16) 0.0477(16) Uani 1 1 d . . . . .
C40 C 0.7201(7) 0.5586(8) 0.3716(2) 0.053(2) Uani 1 1 d . . . . .
H40 H 0.6896 0.5209 0.3581 0.063 Uiso 1 1 calc R U . . .
O1A O 0.2617(5) 0.4814(5) 0.43884(17) 0.0529(17) Uani 1 1 d . . . . .
C2A C 0.2512(6) 0.4617(6) 0.4612(2) 0.043(2) Uani 1 1 d . . . . .
O3A O 0.2593(5) 0.4097(5) 0.47356(19) 0.062(2) Uani 1 1 d . . . . .
C4A C 0.2258(8) 0.5144(8) 0.4790(2) 0.056(3) Uani 1 1 d . . . . .
F5A F 0.2268(6) 0.5779(5) 0.4665(2) 0.080(2) Uani 1 1 d . . . . .
F6A F 0.1483(6) 0.4668(7) 0.4881(2) 0.094(3) Uani 1 1 d . . . . .
F7A F 0.2763(6) 0.5462(7) 0.49913(19) 0.080(3) Uani 1 1 d . . . . .
Re1B Re 0.0000 0.0000 0.40001(2) 0.0519(2) Uani 1 3 d S T P . .
O2B O 0.0000 0.0000 0.4342(5) 0.068(5) Uani 1 3 d S T P . .
O3B O 0.0958(5) 0.0774(6) 0.3892(2) 0.070(2) Uani 1 1 d . . . . .
Re1C Re 0.0000 0.0000 0.51282(2) 0.0499(2) Uani 1 3 d S T P . .
O2C O 0.0000 0.0000 0.5487(4) 0.115(10) Uani 1 3 d S T P . .
O3C O 0.0390(7) 0.0984(8) 0.5026(2) 0.081(3) Uani 1 1 d . . . . .
Re1D Re 0.0000 0.0000 0.63791(2) 0.03799(18) Uani 1 3 d S T P . .
O2D O -0.0045(4) 0.0844(4) 0.64901(17) 0.0503(16) Uani 1 1 d . . . . .
O3D O 0.0000 0.0000 0.6047(4) 0.065(4) Uani 1 3 d S T 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 O1A 2.278(8) . ?
Cd1 N8 2.326(7) 3_665 ?
Cd1 N25 2.333(8) . ?
Cd1 N1 2.374(8) 3_665 ?
Cd1 N22 2.432(7) . ?
Cd1 N31 2.470(8) . ?
N1 C2 1.307(14) . ?
N1 C6 1.365(12) . ?
N1 Cd1 2.374(8) 2_655 ?
C2 C3 1.400(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(16) . ?
C4 C40 1.510(14) 3_665 ?
C5 C6 1.406(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.479(14) . ?
C7 N8 1.348(11) . ?
C7 C12 1.409(13) . ?
N8 C9 1.352(13) . ?
N8 Cd1 2.326(7) 2_655 ?
C9 C10 1.398(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.364(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(16) . ?
C11 C13 1.497(12) . ?
C12 H12 0.9500 . ?
C13 O14 1.429(12) . ?
C13 H13 0.9500 . ?
O14 C15 1.377(12) . ?
C15 C20 1.368(15) . ?
C15 C16 1.389(16) . ?
C16 C17 1.375(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(14) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(14) . ?
C18 C21 1.503(12) . ?
C19 C20 1.390(13) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N22 1.476(13) . ?
C21 H21 0.9500 . ?
N22 C23 1.272(13) . ?
C23 C24 1.457(16) . ?
C23 H23 0.9500 . ?
C24 N25 1.342(13) . ?
C24 C29 1.411(13) . ?
N25 C26 1.313(14) . ?
C26 C27 1.392(15) . ?
C26 C30 1.472(14) . ?
C27 C28 1.394(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(17) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N31 1.261(14) . ?
C30 H30 0.9500 . ?
N31 C32 1.487(12) . ?
C32 C33 1.510(13) . ?
C32 H32 0.9500 . ?
C33 C38 1.363(16) . ?
C33 C34 1.393(16) . ?
C34 C35 1.375(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(14) . ?
C35 H35 0.9500 . ?
C36 O39 1.362(12) . ?
C36 C37 1.382(15) . ?
C37 C38 1.424(14) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O39 C40 1.437(12) . ?
C40 C4 1.510(14) 2_655 ?
C40 H40 0.9500 . ?
O1A C2A 1.194(14) . ?
C2A O3A 1.228(13) . ?
C2A C4A 1.581(16) . ?
C4A F7A 1.322(15) . ?
C4A F5A 1.337(14) . ?
C4A F6A 1.342(15) . ?
Re1B O3B 1.731(9) 3 ?
Re1B O3B 1.731(9) 2 ?
Re1B O3B 1.731(9) . ?
Re1B O2B 1.76(2) . ?
Re1C O3C 1.681(13) 3 ?
Re1C O3C 1.681(13) 2 ?
Re1C O3C 1.681(13) . ?
Re1C O2C 1.848(19) . ?
Re1D O3D 1.71(2) . ?
Re1D O2D 1.713(7) 3 ?
Re1D O2D 1.713(7) 2 ?
Re1D O2D 1.713(7) . ?

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
O1A Cd1 N8 97.0(3) . 3_665 ?
O1A Cd1 N25 99.5(3) . . ?
N8 Cd1 N25 159.9(3) 3_665 . ?
O1A Cd1 N1 166.4(3) . 3_665 ?
N8 Cd1 N1 70.3(3) 3_665 3_665 ?
N25 Cd1 N1 92.1(3) . 3_665 ?
O1A Cd1 N22 99.5(3) . . ?
N8 Cd1 N22 118.8(3) 3_665 . ?
N25 Cd1 N22 69.6(3) . . ?
N1 Cd1 N22 91.2(3) 3_665 . ?
O1A Cd1 N31 81.0(3) . . ?
N8 Cd1 N31 103.8(3) 3_665 . ?
N25 Cd1 N31 67.8(3) . . ?
N1 Cd1 N31 97.0(3) 3_665 . ?
N22 Cd1 N31 136.9(3) . . ?
C2 N1 C6 118.7(9) . . ?
C2 N1 Cd1 123.8(7) . 2_655 ?
C6 N1 Cd1 116.8(6) . 2_655 ?
N1 C2 C3 123.1(11) . . ?
N1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 118.9(11) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 118.7(9) . . ?
C5 C4 C40 121.4(10) . 3_665 ?
C3 C4 C40 119.7(10) . 3_665 ?
C4 C5 C6 119.8(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 120.7(9) . . ?
N1 C6 C7 116.6(8) . . ?
C5 C6 C7 122.6(8) . . ?
N8 C7 C12 122.0(9) . . ?
N8 C7 C6 116.8(8) . . ?
C12 C7 C6 121.1(8) . . ?
C7 N8 C9 118.2(8) . . ?
C7 N8 Cd1 119.1(6) . 2_655 ?
C9 N8 Cd1 122.7(6) . 2_655 ?
N8 C9 C10 122.1(9) . . ?
N8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 119.5(10) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.5(9) . . ?
C10 C11 C13 121.4(9) . . ?
C12 C11 C13 119.1(9) . . ?
C11 C12 C7 118.5(9) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
O14 C13 C11 108.3(8) . . ?
O14 C13 H13 125.8 . . ?
C11 C13 H13 125.8 . . ?
C15 O14 C13 117.4(8) . . ?
C20 C15 O14 124.1(10) . . ?
C20 C15 C16 121.2(10) . . ?
O14 C15 C16 114.7(10) . . ?
C17 C16 C15 120.0(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.5(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 116.9(9) . . ?
C19 C18 C21 122.9(9) . . ?
C17 C18 C21 119.8(9) . . ?
C20 C19 C18 122.7(9) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C15 C20 C19 117.9(9) . . ?
C15 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
N22 C21 C18 110.5(8) . . ?
N22 C21 H21 124.7 . . ?
C18 C21 H21 124.7 . . ?
C23 N22 C21 117.4(8) . . ?
C23 N22 Cd1 114.9(7) . . ?
C21 N22 Cd1 127.6(6) . . ?
N22 C23 C24 120.6(9) . . ?
N22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N25 C24 C29 118.9(10) . . ?
N25 C24 C23 117.2(9) . . ?
C29 C24 C23 123.9(9) . . ?
C26 N25 C24 122.0(9) . . ?
C26 N25 Cd1 120.4(7) . . ?
C24 N25 Cd1 117.5(7) . . ?
N25 C26 C27 121.8(9) . . ?
N25 C26 C30 116.2(9) . . ?
C27 C26 C30 121.9(9) . . ?
C26 C27 C28 117.7(10) . . ?
C26 C27 H27 121.1 . . ?
C28 C27 H27 121.1 . . ?
C29 C28 C27 119.8(9) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C24 119.6(10) . . ?
C28 C29 H29 120.2 . . ?
C24 C29 H29 120.2 . . ?
N31 C30 C26 119.9(9) . . ?
N31 C30 H30 120.1 . . ?
C26 C30 H30 120.1 . . ?
C30 N31 C32 117.3(8) . . ?
C30 N31 Cd1 115.5(6) . . ?
C32 N31 Cd1 126.9(7) . . ?
N31 C32 C33 110.0(8) . . ?
N31 C32 H32 125.0 . . ?
C33 C32 H32 125.0 . . ?
C38 C33 C34 118.6(9) . . ?
C38 C33 C32 121.5(11) . . ?
C34 C33 C32 119.9(10) . . ?
C35 C34 C33 121.0(9) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.0(10) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
O39 C36 C37 124.8(9) . . ?
O39 C36 C35 114.7(9) . . ?
C37 C36 C35 120.5(9) . . ?
C36 C37 C38 117.9(9) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C33 C38 C37 121.9(10) . . ?
C33 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C36 O39 C40 117.4(8) . . ?
O39 C40 C4 105.0(8) . 2_655 ?
O39 C40 H40 127.5 . . ?
C4 C40 H40 127.5 2_655 . ?
C2A O1A Cd1 107.9(7) . . ?
O1A C2A O3A 132.6(11) . . ?
O1A C2A C4A 115.1(9) . . ?
O3A C2A C4A 112.2(10) . . ?
F7A C4A F5A 106.9(11) . . ?
F7A C4A F6A 108.1(11) . . ?
F5A C4A F6A 106.7(10) . . ?
F7A C4A C2A 111.5(9) . . ?
F5A C4A C2A 113.0(10) . . ?
F6A C4A C2A 110.4(10) . . ?
O3B Re1B O3B 110.1(4) 3 2 ?
O3B Re1B O3B 110.1(4) 3 . ?
O3B Re1B O3B 110.1(4) 2 . ?
O3B Re1B O2B 108.8(4) 3 . ?
O3B Re1B O2B 108.8(4) 2 . ?
O3B Re1B O2B 108.8(4) . . ?
O3C Re1C O3C 110.7(4) 3 2 ?
O3C Re1C O3C 110.7(4) 3 . ?
O3C Re1C O3C 110.7(4) 2 . ?
O3C Re1C O2C 108.3(4) 3 . ?
O3C Re1C O2C 108.2(4) 2 . ?
O3C Re1C O2C 108.3(4) . . ?
O3D Re1D O2D 109.5(3) . 3 ?
O3D Re1D O2D 109.5(3) . 2 ?
O2D Re1D O2D 109.4(3) 3 2 ?
O3D Re1D O2D 109.5(3) . . ?
O2D Re1D O2D 109.4(3) 3 . ?
O2D Re1D O2D 109.4(3) 2 . ?

_refine_diff_density_max         2.929
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.153

_shelxl_version_number           2014-3



