# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1583877'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            Calix[4]pyrrole-mono-carboxylate
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H75 N7 O2'
_chemical_formula_weight         782.15

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'

_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                   12.0322(10)
_cell_length_b                   13.1344(10)
_cell_length_c                   16.6364(13)
_cell_angle_alpha                70.528(2)
_cell_angle_beta                 69.876(2)
_cell_angle_gamma                85.758(2)
_cell_volume                     2325.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            156708
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.386
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8188
_reflns_number_gt                6768
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0535P)²+1.3660P] 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         8188
_refine_ls_number_parameters     703
_refine_ls_number_restraints     1606
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.995
_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
C1 C -0.04975(13) 0.30043(11) 0.49494(10) 0.0205(3) Uani 1 1 d . U . . .
C2 C 0.03240(14) 0.38466(12) 0.44594(11) 0.0269(3) Uani 1 1 d . U . . .
H2 H 0.0185 0.4588 0.4386 0.032 Uiso 1 1 calc R U . . .
C3 C 0.14173(14) 0.34174(12) 0.40807(10) 0.0254(3) Uani 1 1 d . U . . .
H3 H 0.2142 0.3820 0.3708 0.031 Uiso 1 1 calc R U . . .
C4 C 0.12459(13) 0.23223(12) 0.43454(10) 0.0196(3) Uani 1 1 d . U . . .
C5 C 0.21015(13) 0.14673(12) 0.41192(11) 0.0242(3) Uani 1 1 d . U . . .
C15 C -0.21350(15) 0.05074(13) 0.86396(11) 0.0297(4) Uani 1 1 d . U . . .
C16 C -0.21441(14) 0.15724(12) 0.79067(10) 0.0254(3) Uani 1 1 d . U . . .
C17 C -0.22666(16) 0.26084(14) 0.79279(11) 0.0336(4) Uani 1 1 d . U . . .
H17 H -0.2396 0.2822 0.8444 0.040 Uiso 1 1 calc R U . . .
C18 C -0.21674(15) 0.33051(13) 0.70469(11) 0.0310(4) Uani 1 1 d . U . . .
H18 H -0.2216 0.4069 0.6867 0.037 Uiso 1 1 calc R U . . .
C19 C -0.19896(13) 0.26843(12) 0.64986(10) 0.0228(3) Uani 1 1 d . U . . .
C20 C -0.18040(13) 0.30003(12) 0.54938(10) 0.0231(3) Uani 1 1 d . U . . .
C21 C 0.32192(14) 0.20232(13) 0.33311(11) 0.0273(3) Uani 1 1 d . U . . .
H21A H 0.3615 0.2485 0.3518 0.041 Uiso 1 1 calc R U . . .
H21B H 0.2998 0.2466 0.2810 0.041 Uiso 1 1 calc R U . . .
H21C H 0.3758 0.1474 0.3162 0.041 Uiso 1 1 calc R U . . .
C25 C -0.2577(2) 0.06922(18) 0.95588(12) 0.0526(6) Uani 1 1 d . U . . .
H25A H -0.2570 0.0013 1.0038 0.079 Uiso 1 1 calc R U . . .
H25B H -0.3387 0.0943 0.9675 0.079 Uiso 1 1 calc R U . . .
H25C H -0.2058 0.1239 0.9551 0.079 Uiso 1 1 calc R U . . .
C26 C -0.29707(19) -0.03408(16) 0.86707(16) 0.0556(6) Uani 1 1 d . U . . .
H26A H -0.2724 -0.0447 0.8079 0.083 Uiso 1 1 calc R U . . .
H26B H -0.3782 -0.0092 0.8817 0.083 Uiso 1 1 calc R U . . .
H26C H -0.2941 -0.1026 0.9136 0.083 Uiso 1 1 calc R U . . .
C27 C -0.22310(15) 0.41448(13) 0.51728(11) 0.0315(4) Uani 1 1 d . U . . .
H27A H -0.1798 0.4647 0.5295 0.047 Uiso 1 1 calc R U . . .
H27B H -0.3081 0.4153 0.5497 0.047 Uiso 1 1 calc R U . . .
H27C H -0.2086 0.4367 0.4520 0.047 Uiso 1 1 calc R U . . .
C28 C -0.25406(14) 0.22340(14) 0.53263(11) 0.0286(4) Uani 1 1 d . U . . .
H28A H -0.2430 0.2461 0.4679 0.043 Uiso 1 1 calc R U . . .
H28B H -0.3380 0.2258 0.5672 0.043 Uiso 1 1 calc R U . . .
H28C H -0.2281 0.1495 0.5521 0.043 Uiso 1 1 calc R U . . .
N5 N 0.61473(13) 0.56057(11) 0.17493(9) 0.0326(3) Uani 1 1 d . U . . .
C29 C 0.55220(18) 0.50394(16) 0.13563(13) 0.0427(5) Uani 1 1 d . U . . .
H29A H 0.4660 0.5014 0.1688 0.051 Uiso 1 1 calc R U . . .
H29B H 0.5657 0.5490 0.0718 0.051 Uiso 1 1 calc R U . . .
C30 C 0.58709(16) 0.39050(15) 0.13739(12) 0.0373(4) Uani 1 1 d . U . . .
H30A H 0.5648 0.3416 0.2009 0.045 Uiso 1 1 calc R U . . .
H30B H 0.6740 0.3897 0.1086 0.045 Uiso 1 1 calc R U . . .
C31 C 0.52484(19) 0.35109(19) 0.08669(14) 0.0515(5) Uani 1 1 d . U . . .
H31A H 0.4382 0.3545 0.1149 0.062 Uiso 1 1 calc R U . . .
H31B H 0.5482 0.4005 0.0232 0.062 Uiso 1 1 calc R U . . .
C32 C 0.5528(2) 0.2381(2) 0.08647(18) 0.0686(7) Uani 1 1 d . U . . .
H32A H 0.6383 0.2344 0.0573 0.103 Uiso 1 1 calc R U . . .
H32B H 0.5103 0.2177 0.0530 0.103 Uiso 1 1 calc R U . . .
H32C H 0.5282 0.1884 0.1490 0.103 Uiso 1 1 calc R U . . .
C33 C 0.61704(14) 0.48900(12) 0.26713(10) 0.0261(3) Uani 1 1 d . U . . .
H33A H 0.6587 0.4230 0.2600 0.031 Uiso 1 1 calc R U . . .
H33B H 0.6647 0.5277 0.2870 0.031 Uiso 1 1 calc R U . . .
C34 C 0.49852(14) 0.45476(13) 0.34166(11) 0.0299(4) Uani 1 1 d . U . . .
H34A H 0.4454 0.4238 0.3208 0.036 Uiso 1 1 calc R U . . .
H34B H 0.4610 0.5182 0.3578 0.036 Uiso 1 1 calc R U . . .
C35 C 0.51736(15) 0.37050(14) 0.42426(11) 0.0337(4) Uani 1 1 d . U . . .
H35A H 0.5437 0.3035 0.4097 0.040 Uiso 1 1 calc R U . . .
H35B H 0.5813 0.3977 0.4376 0.040 Uiso 1 1 calc R U . . .
C36 C 0.40699(17) 0.34354(15) 0.50811(12) 0.0421(5) Uani 1 1 d . U . . .
H36A H 0.3857 0.4074 0.5272 0.063 Uiso 1 1 calc R U . . .
H36B H 0.4224 0.2845 0.5570 0.063 Uiso 1 1 calc R U . . .
H36C H 0.3416 0.3213 0.4943 0.063 Uiso 1 1 calc R U . . .
C37 C 0.54732(18) 0.66175(15) 0.18129(12) 0.0431(5) Uani 1 1 d . U . . .
H37A H 0.5475 0.7053 0.1199 0.052 Uiso 1 1 calc R U . . .
H37B H 0.4639 0.6394 0.2198 0.052 Uiso 1 1 calc R U . . .
C38 C 0.59262(18) 0.73328(15) 0.21843(14) 0.0471(5) Uani 1 1 d . U . . .
H38A H 0.6776 0.7531 0.1835 0.057 Uiso 1 1 calc R U . . .
H38B H 0.5845 0.6943 0.2825 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5217(2) 0.83533(16) 0.21183(15) 0.0619(7) Uani 1 1 d . U . . .
H39A H 0.5338 0.8753 0.1472 0.074 Uiso 1 1 calc R U . . .
H39B H 0.4363 0.8141 0.2428 0.074 Uiso 1 1 calc R U . . .
C40 C 0.5552(2) 0.90890(17) 0.2527(2) 0.0790(9) Uani 1 1 d . U . . .
H40A H 0.5388 0.8714 0.3176 0.118 Uiso 1 1 calc R U . . .
H40B H 0.5088 0.9738 0.2444 0.118 Uiso 1 1 calc R U . . .
H40C H 0.6398 0.9297 0.2228 0.118 Uiso 1 1 calc R U . . .
C41 C 0.74403(16) 0.58839(14) 0.11593(11) 0.0372(4) Uani 1 1 d . U . . .
H41A H 0.7844 0.6110 0.1504 0.045 Uiso 1 1 calc R U . . .
H41B H 0.7804 0.5216 0.1059 0.045 Uiso 1 1 calc R U . . .
C42 C 0.7697(2) 0.6756(2) 0.02415(14) 0.0781(9) Uani 1 1 d . U . . .
H42A H 0.7387 0.7447 0.0325 0.094 Uiso 1 1 calc R U . . .
H42B H 0.7291 0.6554 -0.0114 0.094 Uiso 1 1 calc R U . . .
C43 C 0.9026(3) 0.6899(2) -0.02720(16) 0.0812(9) Uani 1 1 d . U . . .
H43A H 0.9315 0.6208 -0.0366 0.097 Uiso 1 1 calc R U . . .
H43B H 0.9164 0.7448 -0.0877 0.097 Uiso 1 1 calc R U . . .
C44 C 0.9750(4) 0.7237(3) 0.0187(3) 0.1291(16) Uani 1 1 d . U . . .
H44A H 0.9468 0.7917 0.0290 0.194 Uiso 1 1 calc R U . . .
H44B H 1.0586 0.7338 -0.0200 0.194 Uiso 1 1 calc R U . . .
H44C H 0.9667 0.6675 0.0769 0.194 Uiso 1 1 calc R U . . .
N1 N 0.00780(10) 0.20791(9) 0.48804(8) 0.0196(3) Uani 1 1 d . U . . .
H1N H -0.0255 0.1422 0.5142 0.023 Uiso 1 1 calc R U . . .
N4 N -0.19748(11) 0.16298(10) 0.70311(8) 0.0218(3) Uani 1 1 d . U . . .
H4N H -0.1872 0.1070 0.6839 0.026 Uiso 1 1 calc R U . . .
N6 N 0.83523(16) 0.63801(15) 0.28098(12) 0.0535(5) Uani 1 1 d . U . . .
C45 C 0.86158(15) 0.69824(14) 0.30764(11) 0.0335(4) Uani 1 1 d . U . . .
C46 C 0.89490(17) 0.77414(15) 0.34209(12) 0.0380(4) Uani 1 1 d . U . . .
H46A H 0.8333 0.8267 0.3495 0.057 Uiso 1 1 calc R U . . .
H46B H 0.9701 0.8120 0.2993 0.057 Uiso 1 1 calc R U . . .
H46C H 0.9039 0.7353 0.4009 0.057 Uiso 1 1 calc R U . . .
O1 O 0.1973(2) 0.04543(19) 0.32215(16) 0.0283(5) Uani 0.5 1 d . U P A 1
O2 O 0.06518(18) 0.00597(16) 0.46178(14) 0.0222(4) Uani 0.5 1 d . U P A 1
C22 C 0.1545(4) 0.0573(4) 0.3983(3) 0.0217(9) Uani 0.5 1 d . U P A 1
O1A O 0.1492(2) -0.0093(2) 0.38498(17) 0.0336(6) Uani 0.5 1 d . U P A 2
O2A O 0.1105(2) 0.1496(2) 0.30153(18) 0.0418(6) Uani 0.5 1 d . U P A 2
C22A C 0.1493(3) 0.0910(3) 0.3614(3) 0.0205(9) Uani 0.5 1 d . U P A 2
N7 N -0.2635(4) 0.4977(4) 0.8836(4) 0.0748(14) Uani 0.52 1 d D U P B 1
C47 C -0.1656(6) 0.5076(8) 0.8587(5) 0.0492(18) Uani 0.48 1 d D U P B 1
C48 C -0.0526(4) 0.4944(4) 0.7869(3) 0.0539(11) Uani 0.52 1 d D U P B 1
H48A H -0.0533 0.4216 0.7829 0.081 Uiso 0.52 1 calc R U P B 1
H48B H 0.0158 0.5046 0.8030 0.081 Uiso 0.52 1 calc R U P B 1
H48C H -0.0471 0.5482 0.7282 0.081 Uiso 0.52 1 calc R U P B 1
N7A N -0.0545(4) 0.5669(4) 0.7723(3) 0.0603(11) Uani 0.48 1 d D U P C 2
C47A C -0.1581(7) 0.5282(9) 0.8310(5) 0.065(2) Uani 0.52 1 d D U P C 2
C48A C -0.2326(6) 0.5131(6) 0.9195(4) 0.080(2) Uani 0.48 1 d D U P C 2
H48D H -0.1891 0.4805 0.9613 0.121 Uiso 0.48 1 calc R U P C 2
H48E H -0.3005 0.4652 0.9340 0.121 Uiso 0.48 1 calc R U P C 2
H48F H -0.2608 0.5831 0.9254 0.121 Uiso 0.48 1 calc R U P C 2
N2 N 0.1802(4) 0.0138(4) 0.5796(3) 0.0205(9) Uani 0.5 1 d D U P A 1
H2N H 0.1052 -0.0023 0.5917 0.025 Uiso 0.5 1 calc R U P A 1
N3 N -0.0223(5) -0.0414(6) 0.7905(5) 0.0228(11) Uani 0.5 1 d D U P A 1
H3N H -0.0516 -0.0653 0.7581 0.027 Uiso 0.5 1 calc R U P A 1
C6 C 0.2529(5) 0.0844(4) 0.4990(3) 0.0196(11) Uani 0.5 1 d D U P A 1
C7 C 0.3612(5) 0.0868(4) 0.5074(3) 0.0235(11) Uani 0.5 1 d D U P A 1
H7 H 0.4295 0.1284 0.4626 0.028 Uiso 0.5 1 calc R U P A 1
C8 C 0.3540(3) 0.0164(3) 0.5948(3) 0.0269(9) Uani 0.5 1 d D U P A 1
H8 H 0.4168 0.0023 0.6189 0.032 Uiso 0.5 1 calc R U P A 1
C9 C 0.2422(3) -0.0274(3) 0.6381(2) 0.0225(8) Uani 0.5 1 d D U P A 1
C10 C 0.1849(3) -0.1086(2) 0.7330(2) 0.0263(7) Uani 0.5 1 d D U P A 1
C11 C 0.0923(4) -0.0527(3) 0.7905(3) 0.0243(10) Uani 0.5 1 d D U P A 1
C12 C 0.1013(4) -0.0057(4) 0.8497(3) 0.0316(11) Uani 0.5 1 d D U P A 1
H12 H 0.1703 -0.0020 0.8642 0.038 Uiso 0.5 1 calc R U P A 1
C13 C -0.0089(6) 0.0365(5) 0.8862(5) 0.0315(12) Uani 0.5 1 d D U P A 1
H13 H -0.0268 0.0743 0.9286 0.038 Uiso 0.5 1 calc R U P A 1
C14 C -0.0849(6) 0.0131(7) 0.8492(6) 0.0261(15) Uani 0.5 1 d D U P A 1
C23 C 0.2817(3) -0.1458(3) 0.7754(2) 0.0350(8) Uani 0.5 1 d D U P A 1
H23A H 0.3180 -0.0830 0.7779 0.053 Uiso 0.5 1 calc R U P A 1
H23B H 0.3424 -0.1813 0.7385 0.053 Uiso 0.5 1 calc R U P A 1
H23C H 0.2468 -0.1967 0.8369 0.053 Uiso 0.5 1 calc R U P A 1
C24 C 0.1342(3) -0.2079(3) 0.7273(2) 0.0299(7) Uani 0.5 1 d D U P A 1
H24A H 0.0992 -0.2596 0.7885 0.045 Uiso 0.5 1 calc R U P A 1
H24B H 0.1977 -0.2417 0.6908 0.045 Uiso 0.5 1 calc R U P A 1
H24C H 0.0732 -0.1862 0.6990 0.045 Uiso 0.5 1 calc R U P A 1
N2A N 0.1553(4) 0.0076(4) 0.5603(3) 0.0205(9) Uani 0.5 1 d D U P A 2
H2NA H 0.0799 0.0017 0.5674 0.025 Uiso 0.5 1 calc R U P A 2
N3A N -0.0480(5) -0.0400(6) 0.7821(5) 0.0216(11) Uani 0.5 1 d D U P A 2
H3NA H -0.0857 -0.0499 0.7482 0.026 Uiso 0.5 1 calc R U P A 2
C6A C 0.2393(5) 0.0756(4) 0.4848(3) 0.0203(11) Uani 0.5 1 d D U P A 2
C7A C 0.3438(5) 0.0611(4) 0.5005(3) 0.0266(12) Uani 0.5 1 d D U P A 2
H7A H 0.4176 0.0972 0.4602 0.032 Uiso 0.5 1 calc R U P A 2
C8A C 0.3237(4) -0.0173(3) 0.5876(3) 0.0285(9) Uani 0.5 1 d D U P A 2
H8A H 0.3814 -0.0427 0.6160 0.034 Uiso 0.5 1 calc R U P A 2
C9A C 0.2071(3) -0.0495(3) 0.6228(2) 0.0227(8) Uani 0.5 1 d D U P A 2
C10A C 0.1361(3) -0.1311(3) 0.7140(2) 0.0251(7) Uani 0.5 1 d D U P A 2
C11A C 0.0644(4) -0.0729(2) 0.7791(3) 0.0235(10) Uani 0.5 1 d D U P A 2
C12A C 0.0917(4) -0.0437(4) 0.8412(4) 0.0282(10) Uani 0.5 1 d D U P A 2
H12A H 0.1637 -0.0560 0.8537 0.034 Uiso 0.5 1 calc R U P A 2
C13A C -0.0070(6) 0.0086(5) 0.8841(5) 0.0307(12) Uani 0.5 1 d D U P A 2
H13A H -0.0127 0.0371 0.9309 0.037 Uiso 0.5 1 calc R U P A 2
C14A C -0.0925(6) 0.0108(7) 0.8466(6) 0.0252(14) Uani 0.5 1 d D U P A 2
C23A C 0.2237(3) -0.2008(3) 0.7547(2) 0.0366(8) Uani 0.5 1 d D U P A 2
H23D H 0.2767 -0.1546 0.7625 0.055 Uiso 0.5 1 calc R U P A 2
H23E H 0.2706 -0.2395 0.7139 0.055 Uiso 0.5 1 calc R U P A 2
H23F H 0.1801 -0.2532 0.8137 0.055 Uiso 0.5 1 calc R U P A 2
C24A C 0.0555(3) -0.2058(2) 0.7025(2) 0.0267(7) Uani 0.5 1 d D U P A 2
H24D H 0.0112 -0.2570 0.7619 0.040 Uiso 0.5 1 calc R U P A 2
H24E H 0.1037 -0.2456 0.6632 0.040 Uiso 0.5 1 calc R U P A 2
H24F H -0.0001 -0.1626 0.6750 0.040 Uiso 0.5 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.368(2) . ?
C1 N1 1.3724(18) . ?
C1 C20 1.520(2) . ?
C2 C3 1.415(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(2) . ?
C3 H3 0.9500 . ?
C4 N1 1.3730(19) . ?
C4 C5 1.519(2) . ?
C5 C6A 1.398(6) . ?
C5 C22 1.509(5) . ?
C5 C21 1.534(2) . ?
C5 C22A 1.640(4) . ?
C5 C6 1.641(5) . ?
C15 C14A 1.475(7) . ?
C15 C16 1.521(2) . ?
C15 C26 1.532(3) . ?
C15 C25 1.533(2) . ?
C15 C14 1.551(7) . ?
C16 C17 1.369(2) . ?
C16 N4 1.376(2) . ?
C17 C18 1.415(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(2) . ?
C18 H18 0.9500 . ?
C19 N4 1.3757(19) . ?
C19 C20 1.520(2) . ?
C20 C27 1.532(2) . ?
C20 C28 1.538(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N5 C29 1.514(2) . ?
N5 C33 1.5170(19) . ?
N5 C37 1.520(2) . ?
N5 C41 1.520(2) . ?
C29 C30 1.511(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.524(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.498(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.510(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.526(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.502(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.528(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.498(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.517(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.511(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 H1N 0.8800 . ?
N4 H4N 0.8800 . ?
N6 C45 1.136(2) . ?
C45 C46 1.443(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O1 C22 1.252(5) . ?
O2 C22 1.255(5) . ?
O2 O2 1.623(4) 2_556 ?
O1A C22A 1.243(5) . ?
O2A C22A 1.249(5) . ?
N7 C47 1.108(7) . ?
C47 C48 1.514(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N7A C47A 1.300(7) . ?
C47A C48A 1.390(7) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
N2 C9 1.373(5) . ?
N2 C6 1.381(5) . ?
N2 H2N 0.8800 . ?
N3 C11 1.376(5) . ?
N3 C14 1.383(5) . ?
N3 H3N 0.8800 . ?
C6 C7 1.361(5) . ?
C7 C8 1.417(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.353(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.531(4) . ?
C10 C11 1.519(5) . ?
C10 C24 1.524(5) . ?
C10 C23 1.530(5) . ?
C11 C12 1.361(5) . ?
C12 C13 1.413(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.364(6) . ?
C13 H13 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N2A C9A 1.375(5) . ?
N2A C6A 1.381(5) . ?
N2A H2NA 0.8800 . ?
N3A C11A 1.378(5) . ?
N3A C14A 1.383(5) . ?
N3A H3NA 0.8800 . ?
C6A C7A 1.358(5) . ?
C7A C8A 1.421(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.359(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.530(4) . ?
C10A C11A 1.521(5) . ?
C10A C24A 1.528(5) . ?
C10A C23A 1.530(4) . ?
C11A C12A 1.355(5) . ?
C12A C13A 1.419(6) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.370(6) . ?
C13A H13A 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 106.84(13) . . ?
C2 C1 C20 130.22(13) . . ?
N1 C1 C20 122.93(13) . . ?
C1 C2 C3 107.88(13) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
C4 C3 C2 107.91(13) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C3 C4 N1 106.93(13) . . ?
C3 C4 C5 130.36(14) . . ?
N1 C4 C5 122.69(12) . . ?
C6A C5 C4 115.1(2) . . ?
C22 C5 C4 113.64(19) . . ?
C6A C5 C21 111.0(3) . . ?
C22 C5 C21 114.5(2) . . ?
C4 C5 C21 109.10(12) . . ?
C6A C5 C22A 115.9(3) . . ?
C4 C5 C22A 103.75(18) . . ?
C21 C5 C22A 100.84(18) . . ?
C22 C5 C6 103.9(3) . . ?
C4 C5 C6 108.9(2) . . ?
C21 C5 C6 106.4(2) . . ?
C14A C15 C16 110.3(4) . . ?
C14A C15 C26 109.4(4) . . ?
C16 C15 C26 110.48(14) . . ?
C14A C15 C25 109.9(4) . . ?
C16 C15 C25 108.57(14) . . ?
C26 C15 C25 108.18(17) . . ?
C16 C15 C14 110.1(4) . . ?
C26 C15 C14 112.6(4) . . ?
C25 C15 C14 106.7(3) . . ?
C17 C16 N4 106.75(14) . . ?
C17 C16 C15 131.19(15) . . ?
N4 C16 C15 122.04(13) . . ?
C16 C17 C18 108.04(14) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
C19 C18 C17 107.98(14) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C18 C19 N4 106.71(13) . . ?
C18 C19 C20 130.83(14) . . ?
N4 C19 C20 122.44(13) . . ?
C1 C20 C19 110.62(12) . . ?
C1 C20 C27 108.14(12) . . ?
C19 C20 C27 108.88(12) . . ?
C1 C20 C28 110.92(12) . . ?
C19 C20 C28 110.45(12) . . ?
C27 C20 C28 107.73(13) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C15 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 N5 C33 111.79(13) . . ?
C29 N5 C37 106.09(14) . . ?
C33 N5 C37 111.13(12) . . ?
C29 N5 C41 111.36(14) . . ?
C33 N5 C41 105.26(12) . . ?
C37 N5 C41 111.33(14) . . ?
C30 C29 N5 117.27(14) . . ?
C30 C29 H29A 108.0 . . ?
N5 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
N5 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C31 109.87(16) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 113.47(19) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N5 116.56(13) . . ?
C34 C33 H33A 108.2 . . ?
N5 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
N5 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C33 C34 C35 108.91(13) . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 113.28(14) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N5 116.63(16) . . ?
C38 C37 H37A 108.1 . . ?
N5 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
N5 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C37 C38 C39 109.34(19) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C38 113.4(2) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N5 117.22(17) . . ?
C42 C41 H41A 108.0 . . ?
N5 C41 H41A 108.0 . . ?
C42 C41 H41B 108.0 . . ?
N5 C41 H41B 108.0 . . ?
H41A C41 H41B 107.2 . . ?
C41 C42 C43 110.3(2) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 115.1(2) . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C42 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 N1 C4 110.43(12) . . ?
C1 N1 H1N 124.8 . . ?
C4 N1 H1N 124.8 . . ?
C19 N4 C16 110.52(12) . . ?
C19 N4 H4N 124.7 . . ?
C16 N4 H4N 124.7 . . ?
N6 C45 C46 179.6(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C22 O2 O2 154.8(3) . 2_556 ?
O1 C22 O2 125.6(4) . . ?
O1 C22 C5 116.6(4) . . ?
O2 C22 C5 117.6(3) . . ?
O1A C22A O2A 124.7(4) . . ?
O1A C22A C5 115.6(4) . . ?
O2A C22A C5 119.7(3) . . ?
N7 C47 C48 144.5(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7A C47A C48A 144.0(10) . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C9 N2 C6 109.9(3) . . ?
C9 N2 H2N 125.0 . . ?
C6 N2 H2N 125.0 . . ?
C11 N3 C14 110.0(5) . . ?
C11 N3 H3N 125.0 . . ?
C14 N3 H3N 125.0 . . ?
C7 C6 N2 106.8(4) . . ?
C7 C6 C5 129.5(4) . . ?
N2 C6 C5 123.7(4) . . ?
C6 C7 C8 107.9(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
C9 C8 C7 108.1(3) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
C8 C9 N2 107.3(3) . . ?
C8 C9 C10 130.8(3) . . ?
N2 C9 C10 121.9(3) . . ?
C11 C10 C24 112.8(3) . . ?
C11 C10 C23 108.8(3) . . ?
C24 C10 C23 107.7(3) . . ?
C11 C10 C9 109.0(2) . . ?
C24 C10 C9 110.5(3) . . ?
C23 C10 C9 107.9(3) . . ?
C12 C11 N3 106.6(4) . . ?
C12 C11 C10 129.8(4) . . ?
N3 C11 C10 123.5(5) . . ?
C11 C12 C13 108.9(4) . . ?
C11 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
C14 C13 C12 107.3(5) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
C13 C14 N3 107.2(5) . . ?
C13 C14 C15 125.8(6) . . ?
N3 C14 C15 126.8(6) . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C24 H24A 109.5 . . ?
C10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9A N2A C6A 109.9(4) . . ?
C9A N2A H2NA 125.1 . . ?
C6A N2A H2NA 125.1 . . ?
C11A N3A C14A 109.6(5) . . ?
C11A N3A H3NA 125.2 . . ?
C14A N3A H3NA 125.2 . . ?
C7A C6A N2A 107.0(4) . . ?
C7A C6A C5 130.8(5) . . ?
N2A C6A C5 122.2(4) . . ?
C6A C7A C8A 108.1(4) . . ?
C6A C7A H7A 125.9 . . ?
C8A C7A H7A 125.9 . . ?
C9A C8A C7A 107.7(3) . . ?
C9A C8A H8A 126.2 . . ?
C7A C8A H8A 126.2 . . ?
C8A C9A N2A 107.4(3) . . ?
C8A C9A C10A 130.5(4) . . ?
N2A C9A C10A 122.1(3) . . ?
C11A C10A C24A 110.6(3) . . ?
C11A C10A C9A 110.4(2) . . ?
C24A C10A C9A 111.3(3) . . ?
C11A C10A C23A 108.2(3) . . ?
C24A C10A C23A 108.0(3) . . ?
C9A C10A C23A 108.1(3) . . ?
C12A C11A N3A 107.9(4) . . ?
C12A C11A C10A 130.5(4) . . ?
N3A C11A C10A 121.6(4) . . ?
C11A C12A C13A 107.6(4) . . ?
C11A C12A H12A 126.2 . . ?
C13A C12A H12A 126.2 . . ?
C14A C13A C12A 108.2(5) . . ?
C14A C13A H13A 125.9 . . ?
C12A C13A H13A 125.9 . . ?
C13A C14A N3A 106.7(5) . . ?
C13A C14A C15 133.6(6) . . ?
N3A C14A C15 119.6(6) . . ?
C10A C23A H23D 109.5 . . ?
C10A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C10A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C10A C24A H24D 109.5 . . ?
C10A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C10A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C33 H33B N6 0.99 2.55 3.500(2) 159.8 .
C41 H41A N6 0.99 2.58 3.541(3) 162.6 .
N1 H1N O2 0.88 2.29 2.828(2) 119.2 .
N1 H1N O2 0.88 1.91 2.767(2) 162.7 2_556
N1 H1N O1A 0.88 2.19 3.024(3) 158.2 2_556
N4 H4N O1 0.88 2.05 2.904(3) 162.7 2_556
N4 H4N O1A 0.88 1.92 2.788(3) 166.9 2_556
C46 H46A N2 0.98 2.70 3.392(5) 128.3 2_666
C48 H48A N6 0.98 2.64 3.121(5) 110.6 2_666
N2 H2N O2 0.88 2.34 2.791(4) 112.1 .
N2 H2N O2 0.88 2.51 3.300(4) 149.9 2_556
N3 H3N O1 0.88 2.50 3.279(6) 148.3 2_556
N2A H2NA O1A 0.88 2.60 3.458(5) 166.3 2_556
N3A H3NA O1A 0.88 2.45 3.262(7) 152.8 2_556
N3A H3NA O2A 0.88 1.85 2.606(7) 142.1 2_556

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.038


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile and diethylether'
_chemical_properties_physical    Moisture-sensitive
