# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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. 
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data_rsp252c2
_database_code_depnum_ccdc_archive 'CCDC 1030566'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

###
### Data for structure 1a ###
###

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"c-propylpyrogallol[4]arene, 4,4'-bipyridine, acetonitrile"
_chemical_name_common            'PgC3, bpy, MeCN'
_chemical_formula_moiety         'C40 H48 O12, 2(C10 H8 N20, C2 H3 N'
_chemical_formula_sum            'C62 H67 N5 O12'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1074.20

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      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                   21.1314(15)
_cell_length_b                   15.2280(11)
_cell_length_c                   18.2607(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.1330(10)
_cell_angle_gamma                90
_cell_volume                     5517.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             2280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67403
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.026
_diffrn_reflns_theta_max         28.849
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13807
_reflns_number_gt                10641
_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       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          
;
 Disorder of one part of a bipyridyl moiety was modelled in two
 orientations with suitable restraints.  The C atoms of the lesser
 occupancy component were constrained to be isotropic. Disorder of
 two side chains of the pyrogallorene moiety was modelled as two
 orientations for each with suitable restraints. A negative peak
 of -0.83 e is close to one C of this disorder and probably
 represents minor fault in the disorder model. H4a on the
 pyrogallorene moiety is close to H6 of the minor component (13%)
 of the disordered bipyridyl moiety but would probably be moved
 when that small component contribution was present.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+3.4704P] 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         13807
_refine_ls_number_parameters     767
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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
C34 C 0.93713(16) 0.47806(18) 0.51063(19) 0.0278(9) Uani 0.516(5) 1 d D . P A 2
H34A H 0.9535 0.4769 0.4665 0.042 Uiso 0.516(5) 1 calc R U P A 2
H34B H 0.9755 0.4825 0.5595 0.042 Uiso 0.516(5) 1 calc R U P A 2
H34C H 0.9075 0.5289 0.5056 0.042 Uiso 0.516(5) 1 calc R U P A 2
O1A O 0.70373(5) -0.06858(7) 0.10538(6) 0.0186(2) Uani 1 1 d . . . . .
H1A H 0.7175 -0.0792 0.0683 0.022 Uiso 1 1 calc R U . . .
C1A C 0.79080(7) 0.05014(9) 0.28626(8) 0.0144(3) Uani 1 1 d . . . . .
H1 H 0.7808 0.0751 0.3287 0.017 Uiso 1 1 calc R U . . .
O2A O 0.83224(6) -0.05498(8) 0.09927(7) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.8729 -0.0463 0.1049 0.028 Uiso 1 1 calc R U . . .
C2A C 0.73915(7) 0.00696(9) 0.22783(8) 0.0137(3) Uani 1 1 d . . . . .
O3A O 0.93147(5) 0.02453(8) 0.21199(7) 0.0218(2) Uani 1 1 d . . . . .
H3A H 0.9523 0.0703 0.2324 0.026 Uiso 1 1 calc R U . . .
C3A C 0.75373(7) -0.02717(9) 0.16432(8) 0.0151(3) Uani 1 1 d . . . . .
O4A O 1.00353(6) 0.17390(7) 0.28155(7) 0.0207(2) Uani 1 1 d . . . . .
H4A H 1.0269 0.2009 0.2598 0.025 Uiso 1 1 calc R U . . .
C4A C 0.81852(8) -0.01943(10) 0.16153(9) 0.0166(3) Uani 1 1 d . . . . .
O5A O 1.02056(6) 0.35263(7) 0.27029(7) 0.0223(2) Uani 1 1 d . . . . .
H5A H 1.0195 0.4077 0.2678 0.027 Uiso 1 1 calc R U . . .
C5A C 0.86901(7) 0.02325(10) 0.22111(9) 0.0162(3) Uani 1 1 d . . . . .
O6A O 0.93552(6) 0.46958(7) 0.30015(7) 0.0192(2) Uani 1 1 d . . . . .
H6A H 0.8979 0.4938 0.2792 0.023 Uiso 1 1 calc R U . . .
C6A C 0.85631(7) 0.05834(9) 0.28516(8) 0.0144(3) Uani 1 1 d . . . . .
O7A O 0.80398(5) 0.52204(7) 0.23112(6) 0.0201(2) Uani 1 1 d . . . . .
H7A H 0.7935 0.5442 0.1864 0.024 Uiso 1 1 calc R U . . .
C7A C 0.91261(7) 0.10309(10) 0.35016(9) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.9559 0.0767 0.3500 0.019 Uiso 1 1 calc R U . . .
O8A O 0.68200(6) 0.52026(8) 0.10996(6) 0.0230(2) Uani 1 1 d . . . . .
H8A H 0.6421 0.5161 0.0790 0.028 Uiso 1 1 calc R U . . .
C8A C 0.87336(7) 0.26053(10) 0.35149(8) 0.0153(3) Uani 1 1 d . . . . .
H3 H 0.8400 0.2387 0.3708 0.018 Uiso 1 1 calc R U . . .
O9A O 0.57773(6) 0.42884(7) 0.11765(7) 0.0228(2) Uani 1 1 d . . . . .
H9A H 0.5526 0.3855 0.1155 0.027 Uiso 1 1 calc R U . . .
C9A C 0.91595(7) 0.20092(10) 0.33405(8) 0.0150(3) Uani 1 1 d . . . . .
C10A C 0.96363(7) 0.23317(10) 0.30345(9) 0.0161(3) Uani 1 1 d . . . . .
O11A O 0.49524(5) 0.14232(7) 0.00772(6) 0.0181(2) Uani 1 1 d . . . . .
H11A H 0.4931 0.0913 -0.0104 0.022 Uiso 1 1 calc R U . . .
C11A C 0.97020(8) 0.32341(10) 0.29536(9) 0.0166(3) Uani 1 1 d . . . . .
O12A O 0.57731(5) 0.00231(7) 0.06770(6) 0.0188(2) Uani 1 1 d . . . . .
H12A H 0.6151 -0.0223 0.0797 0.023 Uiso 1 1 calc R U . . .
C12A C 0.92623(7) 0.38163(10) 0.31261(8) 0.0153(3) Uani 1 1 d . . . . .
C13A C 0.87738(7) 0.35111(10) 0.34188(8) 0.0146(3) Uani 1 1 d . . . . .
C14A C 0.83098(7) 0.41395(10) 0.36458(8) 0.0151(3) Uani 1 1 d . . . . .
H14A H 0.8510 0.4740 0.3684 0.018 Uiso 1 1 calc R U . . .
C15A C 0.70831(7) 0.36592(9) 0.30369(8) 0.0138(3) Uani 1 1 d . . . . .
H15A H 0.7154 0.3285 0.3474 0.017 Uiso 1 1 calc R U . . .
C16A C 0.76188(7) 0.41699(9) 0.30069(8) 0.0140(3) Uani 1 1 d . . . . .
C17A C 0.75198(7) 0.47010(9) 0.23490(9) 0.0154(3) Uani 1 1 d . . . . .
C18A C 0.68982(8) 0.47002(10) 0.17517(9) 0.0170(3) Uani 1 1 d . . . . .
C19A C 0.63645(7) 0.41971(10) 0.18067(9) 0.0161(3) Uani 1 1 d . . . . .
C20A C 0.64454(7) 0.36684(9) 0.24566(8) 0.0141(3) Uani 1 1 d . . . . .
C21A C 0.58708(7) 0.30955(10) 0.25114(8) 0.0149(3) Uani 1 1 d . . . . .
H21A H 0.5442 0.3425 0.2254 0.018 Uiso 1 1 calc R U . . .
C22A C 0.62509(7) 0.15368(10) 0.23560(8) 0.0144(3) Uani 1 1 d . . . . .
H22A H 0.6554 0.1576 0.2878 0.017 Uiso 1 1 calc R U . . .
C23A C 0.58332(7) 0.22522(9) 0.20431(8) 0.0137(3) Uani 1 1 d . . . . .
C24A C 0.53950(7) 0.21875(9) 0.12710(8) 0.0139(3) Uani 1 1 d . . . . .
C25A C 0.53902(7) 0.14341(10) 0.08333(8) 0.0143(3) Uani 1 1 d . . . . .
C26A C 0.58177(7) 0.07376(10) 0.11628(8) 0.0146(3) Uani 1 1 d . . . . .
C27A C 0.62459(7) 0.07659(9) 0.19408(8) 0.0138(3) Uani 1 1 d . . . . .
C28A C 0.66847(7) -0.00208(10) 0.23232(8) 0.0149(3) Uani 1 1 d . . . . .
H28A H 0.6475 -0.0551 0.2011 0.018 Uiso 1 1 calc R U . . .
C29A C 0.90813(8) 0.08481(10) 0.43083(9) 0.0198(3) Uani 1 1 d . . . . .
H29A H 0.8660 0.1111 0.4332 0.024 Uiso 1 1 calc R U . . .
H29B H 0.9055 0.0206 0.4375 0.024 Uiso 1 1 calc R U . . .
C30A C 0.96760(9) 0.12091(12) 0.49808(10) 0.0271(4) Uani 1 1 d . . . . .
H30A H 1.0100 0.0956 0.4956 0.032 Uiso 1 1 calc R U . . .
H30B H 0.9698 0.1854 0.4926 0.032 Uiso 1 1 calc R U . . .
C31A C 0.96174(11) 0.09957(15) 0.57685(11) 0.0390(5) Uani 1 1 d . . . . .
H31A H 0.9216 0.1281 0.5810 0.059 Uiso 1 1 calc R U . . .
H31B H 1.0019 0.1210 0.6185 0.059 Uiso 1 1 calc R U . . .
H31C H 0.9580 0.0359 0.5818 0.059 Uiso 1 1 calc R U . . .
C32A C 0.82771(8) 0.39131(11) 0.44515(9) 0.0201(3) Uani 1 1 d . . . . .
H32A H 0.8072 0.3324 0.4427 0.024 Uiso 1 1 calc R U . A 1
H32B H 0.7979 0.4342 0.4581 0.024 Uiso 1 1 calc R U . A 1
C33A C 0.89703(9) 0.39170(12) 0.51107(9) 0.0285(4) Uani 0.484(5) 1 d D . P A 1
H33A H 0.9103 0.4523 0.5297 0.034 Uiso 0.484(5) 1 calc R U P A 1
H33B H 0.9320 0.3665 0.4925 0.034 Uiso 0.484(5) 1 calc R U P A 1
C34A C 0.88825(19) 0.3341(2) 0.57763(17) 0.0298(10) Uani 0.484(5) 1 d D . P A 1
H34D H 0.8540 0.3605 0.5958 0.045 Uiso 0.484(5) 1 calc R U P A 1
H34E H 0.9312 0.3309 0.6211 0.045 Uiso 0.484(5) 1 calc R U P A 1
H34F H 0.8740 0.2749 0.5578 0.045 Uiso 0.484(5) 1 calc R U P A 1
C35A C 0.59102(8) 0.29002(10) 0.33560(9) 0.0194(3) Uani 1 1 d . . . . .
H35A H 0.5506 0.2557 0.3336 0.023 Uiso 1 1 calc R U . B 1
H35B H 0.6309 0.2525 0.3605 0.023 Uiso 1 1 calc R U . B 1
C36A C 0.59561(8) 0.37053(11) 0.38767(10) 0.0240(3) Uani 0.883(5) 1 d D . P C 1
H36A H 0.5959 0.3505 0.4393 0.029 Uiso 0.883(5) 1 calc R U P C 1
H36B H 0.6389 0.4009 0.3956 0.029 Uiso 0.883(5) 1 calc R U P C 1
C37A C 0.53811(10) 0.43580(13) 0.35448(11) 0.0289(5) Uani 0.883(5) 1 d D . P C
1
H37A H 0.5408 0.4616 0.3064 0.043 Uiso 0.883(5) 1 calc R U P C 1
H37B H 0.5417 0.4824 0.3927 0.043 Uiso 0.883(5) 1 calc R U P C 1
H37C H 0.4949 0.4054 0.3430 0.043 Uiso 0.883(5) 1 calc R U P C 1
C38A C 0.67034(8) -0.01820(11) 0.31637(9) 0.0210(3) Uani 1 1 d . . . . .
H38A H 0.6994 -0.0698 0.3375 0.025 Uiso 1 1 calc R U . . .
H38B H 0.6918 0.0332 0.3486 0.025 Uiso 1 1 calc R U . . .
C39A C 0.60252(9) -0.03384(13) 0.32553(10) 0.0289(4) Uani 1 1 d . . . . .
H39A H 0.5839 -0.0906 0.3010 0.035 Uiso 1 1 calc R U . . .
H39B H 0.5709 0.0132 0.2981 0.035 Uiso 1 1 calc R U . . .
C40A C 0.60829(12) -0.03527(17) 0.41113(12) 0.0438(5) Uani 1 1 d . . . . .
H40A H 0.6372 -0.0843 0.4376 0.066 Uiso 1 1 calc R U . . .
H40B H 0.5634 -0.0425 0.4148 0.066 Uiso 1 1 calc R U . . .
H40C H 0.6280 0.0201 0.4360 0.066 Uiso 1 1 calc R U . . .
N1B N 0.42351(7) 0.19478(9) 0.44382(8) 0.0240(3) Uani 1 1 d . . . . .
C1B C 0.36389(10) 0.22763(12) 0.39976(10) 0.0290(4) Uani 1 1 d . . . . .
H1B H 0.3388 0.2605 0.4246 0.035 Uiso 1 1 calc R U . . .
N2B N 0.29904(7) 0.11653(10) 0.03595(8) 0.0226(3) Uani 1 1 d . . . . .
C2B C 0.33681(9) 0.21613(12) 0.31954(10) 0.0281(4) Uani 1 1 d . . . . .
H2B H 0.2943 0.2409 0.2906 0.034 Uiso 1 1 calc R U . . .
C3B C 0.37253(8) 0.16813(11) 0.28212(9) 0.0213(3) Uani 1 1 d . . . . .
C4B C 0.43458(9) 0.13358(12) 0.32768(10) 0.0249(4) Uani 1 1 d . . . . .
H4B H 0.4607 0.1004 0.3043 0.030 Uiso 1 1 calc R U . . .
C5B C 0.45786(9) 0.14808(12) 0.40743(10) 0.0253(4) Uani 1 1 d . . . . .
H5B H 0.5002 0.1238 0.4379 0.030 Uiso 1 1 calc R U . . .
C6B C 0.25745(8) 0.11630(11) 0.07734(9) 0.0220(3) Uani 1 1 d . . . . .
H6B H 0.2112 0.1031 0.0509 0.026 Uiso 1 1 calc R U . . .
C7B C 0.27830(8) 0.13427(11) 0.15666(9) 0.0204(3) Uani 1 1 d . . . . .
H7B H 0.2469 0.1340 0.1834 0.025 Uiso 1 1 calc R U . . .
C8B C 0.34611(8) 0.15268(11) 0.19639(9) 0.0209(3) Uani 1 1 d . . . . .
C9B C 0.38908(9) 0.15408(13) 0.15340(10) 0.0301(4) Uani 1 1 d . . . . .
H9B H 0.4355 0.1673 0.1781 0.036 Uiso 1 1 calc R U . . .
C10B C 0.36367(9) 0.13610(13) 0.07442(10) 0.0284(4) Uani 1 1 d . . . . .
H10B H 0.3938 0.1377 0.0459 0.034 Uiso 1 1 calc R U . . .
N1C N 0.08740(7) 0.21963(9) 0.19656(8) 0.0212(3) Uani 1 1 d . . . . .
C1C C 0.07115(8) 0.18044(10) 0.12680(9) 0.0213(3) Uani 1 1 d . . . . .
H1C H 0.0437 0.1294 0.1177 0.026 Uiso 1 1 calc R U . . .
N2C N 0.19272(8) 0.39564(11) -0.10367(9) 0.0312(3) Uani 0.873(3) 1 d . . P D 1
C2C C 0.09214(8) 0.21027(10) 0.06708(9) 0.0208(3) Uani 1 1 d . . . . .
H2C H 0.0781 0.1810 0.0182 0.025 Uiso 1 1 calc R U . . .
C3C C 0.13410(8) 0.28371(10) 0.07943(9) 0.0186(3) Uani 1 1 d . . . . .
C4C C 0.15285(8) 0.32292(11) 0.15282(10) 0.0228(3) Uani 1 1 d . . . . .
H4C H 0.1826 0.3718 0.1649 0.027 Uiso 1 1 calc R U . . .
C5C C 0.12778(8) 0.29017(11) 0.20783(10) 0.0239(3) Uani 1 1 d . . . . .
H5C H 0.1398 0.3193 0.2567 0.029 Uiso 1 1 calc R U . . .
C6C C 0.16954(13) 0.31437(16) -0.10748(12) 0.0372(6) Uani 0.873(3) 1 d . . P D
1
H6C H 0.1651 0.2812 -0.1531 0.045 Uiso 0.873(3) 1 calc R U P D 1
C7C C 0.15126(12) 0.27433(14) -0.04969(12) 0.0336(6) Uani 0.873(3) 1 d . . P D
1
H7C H 0.1355 0.2154 -0.0558 0.040 Uiso 0.873(3) 1 calc R U P D 1
C8C C 0.15603(8) 0.32053(11) 0.01662(9) 0.0208(3) Uani 0.873(3) 1 d . . P D 1
C9C C 0.18083(10) 0.40679(13) 0.02172(12) 0.0256(5) Uani 0.873(3) 1 d . . P D 1
H9C H 0.1858 0.4413 0.0667 0.031 Uiso 0.873(3) 1 calc R U P D 1
C10C C 0.19791(10) 0.44108(13) -0.03901(13) 0.0286(5) Uani 0.873(3) 1 d . . P D
1
H10C H 0.2141 0.4997 -0.0347 0.034 Uiso 0.873(3) 1 calc R U P D 1
N1D N 0.25723(17) 0.82148(19) 0.49862(18) 0.0876(9) Uani 1 1 d . . . . .
C1D C 0.25807(18) 0.78854(18) 0.44132(19) 0.0704(8) Uani 1 1 d . . . . .
C2D C 0.2592(2) 0.74625(19) 0.36898(19) 0.0781(10) Uani 1 1 d . . . . .
H2D1 H 0.2332 0.6916 0.3603 0.117 Uiso 1 1 calc R U . . .
H2D2 H 0.3059 0.7331 0.3738 0.117 Uiso 1 1 calc R U . . .
H2D3 H 0.2393 0.7859 0.3248 0.117 Uiso 1 1 calc R U . . .
O10A O 0.49712(5) 0.28798(7) 0.09511(6) 0.0172(2) Uani 1 1 d . . . . .
H10A H 0.4767 0.2784 0.0475 0.021 Uiso 1 1 calc R U . . .
C33 C 0.89703(9) 0.39170(12) 0.51107(9) 0.0285(4) Uani 0.516(5) 1 d D . P A 2
H33C H 0.9236 0.3406 0.5047 0.034 Uiso 0.516(5) 1 calc R U P A 2
H33D H 0.8905 0.3859 0.5620 0.034 Uiso 0.516(5) 1 calc R U P A 2
C7 C 0.1160(7) 0.3283(9) -0.0619(7) 0.028(3) Uiso 0.127(3) 1 d . . P D 2
H7 H 0.0704 0.3092 -0.0785 0.033 Uiso 0.127(3) 1 calc R U P D 2
C6 C 0.1411(8) 0.3627(11) -0.1152(9) 0.030(3) Uiso 0.127(3) 1 d . . P D 2
H6 H 0.1126 0.3592 -0.1682 0.035 Uiso 0.127(3) 1 calc R U P D 2
C8 C 0.15603(8) 0.32053(11) 0.01662(9) 0.0208(3) Uani 0.127(3) 1 d . . P D 2
N2 N 0.19272(8) 0.39564(11) -0.10367(9) 0.0312(3) Uani 0.127(3) 1 d . . P D 2
C9 C 0.2278(9) 0.3254(11) 0.0274(10) 0.040(4) Uiso 0.127(3) 1 d . . P D 2
H9 H 0.2609 0.3075 0.0752 0.049 Uiso 0.127(3) 1 calc R U P D 2
C1 C 0.2473(10) 0.3580(13) -0.0356(11) 0.051(5) Uiso 0.127(3) 1 d . . P D 2
H1D H 0.2927 0.3555 -0.0339 0.061 Uiso 0.127(3) 1 calc R U P D 2
C37 C 0.6396(8) 0.3621(14) 0.4742(3) 0.057(7) Uani 0.117(5) 1 d D . P C 2
H37D H 0.6385 0.4175 0.5011 0.086 Uiso 0.117(5) 1 calc R U P C 2
H37E H 0.6223 0.3146 0.4982 0.086 Uiso 0.117(5) 1 calc R U P C 2
H37F H 0.6861 0.3490 0.4784 0.086 Uiso 0.117(5) 1 calc R U P C 2
C36 C 0.59561(8) 0.37053(11) 0.38767(10) 0.0240(3) Uani 0.117(5) 1 d D . P C 2
H36C H 0.5494 0.3861 0.3849 0.029 Uiso 0.117(5) 1 calc R U P C 2
H36D H 0.6130 0.4203 0.3653 0.029 Uiso 0.117(5) 1 calc R U P C 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
C34 C33 1.5661(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O1A C3A 1.3748(17) . ?
O1A H1A 0.8400 . ?
C1A C6A 1.397(2) . ?
C1A C2A 1.400(2) . ?
C1A H1 0.9500 . ?
O2A C4A 1.3772(18) . ?
O2A H2A 0.8400 . ?
C2A C3A 1.399(2) . ?
C2A C28A 1.530(2) . ?
O3A C5A 1.3862(18) . ?
O3A H3A 0.8400 . ?
C3A C4A 1.393(2) . ?
O4A C10A 1.3848(18) . ?
O4A H4A 0.8400 . ?
C4A C5A 1.395(2) . ?
O5A C11A 1.3695(18) . ?
O5A H5A 0.8400 . ?
C5A C6A 1.393(2) . ?
O6A C12A 1.3837(18) . ?
O6A H6A 0.8400 . ?
C6A C7A 1.522(2) . ?
O7A C17A 1.3747(18) . ?
O7A H7A 0.8400 . ?
C7A C9A 1.525(2) . ?
C7A C29A 1.534(2) . ?
C7A H2 1.0000 . ?
O8A C18A 1.3767(18) . ?
O8A H8A 0.8400 . ?
C8A C9A 1.390(2) . ?
C8A C13A 1.397(2) . ?
C8A H3 0.9500 . ?
O9A C19A 1.3786(17) . ?
O9A H9A 0.8400 . ?
C9A C10A 1.399(2) . ?
C10A C11A 1.394(2) . ?
O11A C25A 1.3723(17) . ?
O11A H11A 0.8400 . ?
C11A C12A 1.396(2) . ?
O12A C26A 1.3864(17) . ?
O12A H12A 0.8400 . ?
C12A C13A 1.396(2) . ?
C13A C14A 1.526(2) . ?
C14A C16A 1.524(2) . ?
C14A C32A 1.536(2) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.390(2) . ?
C15A C20A 1.399(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.403(2) . ?
C17A C18A 1.389(2) . ?
C18A C19A 1.395(2) . ?
C19A C20A 1.395(2) . ?
C20A C21A 1.526(2) . ?
C21A C23A 1.530(2) . ?
C21A C35A 1.545(2) . ?
C21A H21A 1.0000 . ?
C22A C23A 1.395(2) . ?
C22A C27A 1.395(2) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(2) . ?
C24A O10A 1.3765(17) . ?
C24A C25A 1.396(2) . ?
C25A C26A 1.389(2) . ?
C26A C27A 1.398(2) . ?
C27A C28A 1.529(2) . ?
C28A C38A 1.541(2) . ?
C28A H28A 1.0000 . ?
C29A C30A 1.525(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.521(3) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A C33 1.543(2) . ?
C32A C33A 1.543(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.5604(19) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C36 1.534(2) . ?
C35A C36A 1.534(2) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.5248(16) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A C39A 1.518(2) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.526(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
N1B C1B 1.337(2) . ?
N1B C5B 1.344(2) . ?
C1B C2B 1.388(2) . ?
C1B H1B 0.9500 . ?
N2B C10B 1.337(2) . ?
N2B C6B 1.342(2) . ?
C2B C3B 1.388(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.392(2) . ?
C3B C8B 1.489(2) . ?
C4B C5B 1.385(2) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.388(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.394(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.390(2) . ?
C9B C10B 1.382(2) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
N1C C1C 1.340(2) . ?
N1C C5C 1.343(2) . ?
C1C C2C 1.388(2) . ?
C1C H1C 0.9500 . ?
N2C C6C 1.324(3) . ?
N2C C10C 1.340(3) . ?
C2C C3C 1.396(2) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.394(2) . ?
C3C C8 1.487(2) . ?
C3C C8C 1.487(2) . ?
C4C C5C 1.380(2) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
C6C C7C 1.384(3) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.374(3) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.405(2) . ?
C9C C10C 1.381(3) . ?
C9C H9C 0.9500 . ?
C10C H10C 0.9500 . ?
N1D C1D 1.166(4) . ?
C1D C2D 1.477(4) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
O10A H10A 0.8400 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C7 C6 1.36(2) . ?
C7 C8 1.397(13) . ?
C7 H7 0.9500 . ?
C6 N2 1.151(15) . ?
C6 H6 0.9500 . ?
C8 C9 1.463(17) . ?
N2 C1 1.49(2) . ?
C9 C1 1.44(3) . ?
C9 H9 0.9500 . ?
C1 H1D 0.9500 . ?
C37 C36 1.538(2) . ?
C37 H37D 0.9800 . ?
C37 H37E 0.9800 . ?
C37 H37F 0.9800 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?

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
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3A O1A H1A 109.5 . . ?
C6A C1A C2A 123.19(13) . . ?
C6A C1A H1 118.4 . . ?
C2A C1A H1 118.4 . . ?
C4A O2A H2A 109.5 . . ?
C3A C2A C1A 118.03(13) . . ?
C3A C2A C28A 120.59(13) . . ?
C1A C2A C28A 121.38(13) . . ?
C5A O3A H3A 109.5 . . ?
O1A C3A C4A 120.70(13) . . ?
O1A C3A C2A 119.36(13) . . ?
C4A C3A C2A 119.93(13) . . ?
C10A O4A H4A 109.5 . . ?
O2A C4A C3A 119.07(13) . . ?
O2A C4A C5A 120.36(13) . . ?
C3A C4A C5A 120.57(14) . . ?
C11A O5A H5A 109.5 . . ?
O3A C5A C6A 124.19(13) . . ?
O3A C5A C4A 114.66(13) . . ?
C6A C5A C4A 121.12(14) . . ?
C12A O6A H6A 109.5 . . ?
C5A C6A C1A 117.12(13) . . ?
C5A C6A C7A 120.11(13) . . ?
C1A C6A C7A 122.76(13) . . ?
C17A O7A H7A 109.5 . . ?
C6A C7A C9A 111.26(12) . . ?
C6A C7A C29A 112.20(12) . . ?
C9A C7A C29A 112.63(12) . . ?
C6A C7A H2 106.8 . . ?
C9A C7A H2 106.8 . . ?
C29A C7A H2 106.8 . . ?
C18A O8A H8A 109.5 . . ?
C9A C8A C13A 122.95(14) . . ?
C9A C8A H3 118.5 . . ?
C13A C8A H3 118.5 . . ?
C19A O9A H9A 109.5 . . ?
C8A C9A C10A 118.33(14) . . ?
C8A C9A C7A 121.13(13) . . ?
C10A C9A C7A 120.51(13) . . ?
O4A C10A C11A 121.28(13) . . ?
O4A C10A C9A 118.71(13) . . ?
C11A C10A C9A 120.00(14) . . ?
C25A O11A H11A 109.5 . . ?
O5A C11A C10A 118.21(13) . . ?
O5A C11A C12A 121.54(13) . . ?
C10A C11A C12A 120.25(14) . . ?
C26A O12A H12A 109.5 . . ?
O6A C12A C13A 123.42(13) . . ?
O6A C12A C11A 115.75(13) . . ?
C13A C12A C11A 120.82(13) . . ?
C12A C13A C8A 117.51(13) . . ?
C12A C13A C14A 121.62(13) . . ?
C8A C13A C14A 120.85(13) . . ?
C16A C14A C13A 110.30(12) . . ?
C16A C14A C32A 113.14(12) . . ?
C13A C14A C32A 111.37(12) . . ?
C16A C14A H14A 107.2 . . ?
C13A C14A H14A 107.2 . . ?
C32A C14A H14A 107.2 . . ?
C16A C15A C20A 123.36(13) . . ?
C16A C15A H15A 118.3 . . ?
C20A C15A H15A 118.3 . . ?
C15A C16A C17A 118.22(13) . . ?
C15A C16A C14A 122.11(13) . . ?
C17A C16A C14A 119.62(13) . . ?
O7A C17A C18A 121.16(13) . . ?
O7A C17A C16A 119.24(13) . . ?
C18A C17A C16A 119.60(13) . . ?
O8A C18A C17A 118.57(13) . . ?
O8A C18A C19A 120.54(13) . . ?
C17A C18A C19A 120.89(13) . . ?
O9A C19A C20A 125.44(14) . . ?
O9A C19A C18A 113.71(13) . . ?
C20A C19A C18A 120.85(13) . . ?
C19A C20A C15A 117.02(13) . . ?
C19A C20A C21A 121.22(13) . . ?
C15A C20A C21A 121.70(13) . . ?
C20A C21A C23A 109.43(11) . . ?
C20A C21A C35A 113.88(12) . . ?
C23A C21A C35A 111.78(12) . . ?
C20A C21A H21A 107.1 . . ?
C23A C21A H21A 107.1 . . ?
C35A C21A H21A 107.1 . . ?
C23A C22A C27A 123.31(13) . . ?
C23A C22A H22A 118.3 . . ?
C27A C22A H22A 118.3 . . ?
C22A C23A C24A 117.64(13) . . ?
C22A C23A C21A 121.54(13) . . ?
C24A C23A C21A 120.77(13) . . ?
O10A C24A C25A 120.72(13) . . ?
O10A C24A C23A 118.83(13) . . ?
C25A C24A C23A 120.45(13) . . ?
O11A C25A C26A 122.65(13) . . ?
O11A C25A C24A 117.09(13) . . ?
C26A C25A C24A 120.26(13) . . ?
O12A C26A C25A 115.55(13) . . ?
O12A C26A C27A 123.51(13) . . ?
C25A C26A C27A 120.91(13) . . ?
C22A C27A C26A 117.34(13) . . ?
C22A C27A C28A 121.41(13) . . ?
C26A C27A C28A 121.25(13) . . ?
C27A C28A C2A 110.79(12) . . ?
C27A C28A C38A 112.54(12) . . ?
C2A C28A C38A 112.14(12) . . ?
C27A C28A H28A 107.0 . . ?
C2A C28A H28A 107.0 . . ?
C38A C28A H28A 107.0 . . ?
C30A C29A C7A 113.69(13) . . ?
C30A C29A H29A 108.8 . . ?
C7A C29A H29A 108.8 . . ?
C30A C29A H29B 108.8 . . ?
C7A C29A H29B 108.8 . . ?
H29A C29A H29B 107.7 . . ?
C31A C30A C29A 111.82(15) . . ?
C31A C30A H30A 109.3 . . ?
C29A C30A H30A 109.3 . . ?
C31A C30A H30B 109.3 . . ?
C29A C30A H30B 109.3 . . ?
H30A C30A H30B 107.9 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C14A C32A C33 113.75(13) . . ?
C14A C32A C33A 113.75(13) . . ?
C14A C32A H32A 108.8 . . ?
C33A C32A H32A 108.8 . . ?
C14A C32A H32B 108.8 . . ?
C33A C32A H32B 108.8 . . ?
H32A C32A H32B 107.7 . . ?
C32A C33A C34A 105.66(18) . . ?
C32A C33A H33A 110.6 . . ?
C34A C33A H33A 110.6 . . ?
C32A C33A H33B 110.6 . . ?
C34A C33A H33B 110.6 . . ?
H33A C33A H33B 108.7 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C36 C35A C21A 115.80(13) . . ?
C36A C35A C21A 115.80(13) . . ?
C36A C35A H35A 108.3 . . ?
C21A C35A H35A 108.3 . . ?
C36A C35A H35B 108.3 . . ?
C21A C35A H35B 108.3 . . ?
H35A C35A H35B 107.4 . . ?
C37A C36A C35A 113.77(14) . . ?
C37A C36A H36A 108.8 . . ?
C35A C36A H36A 108.8 . . ?
C37A C36A H36B 108.8 . . ?
C35A C36A H36B 108.8 . . ?
H36A C36A H36B 107.7 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C39A C38A C28A 115.67(13) . . ?
C39A C38A H38A 108.4 . . ?
C28A C38A H38A 108.4 . . ?
C39A C38A H38B 108.4 . . ?
C28A C38A H38B 108.4 . . ?
H38A C38A H38B 107.4 . . ?
C38A C39A C40A 111.69(15) . . ?
C38A C39A H39A 109.3 . . ?
C40A C39A H39A 109.3 . . ?
C38A C39A H39B 109.3 . . ?
C40A C39A H39B 109.3 . . ?
H39A C39A H39B 107.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C1B N1B C5B 117.25(14) . . ?
N1B C1B C2B 123.28(17) . . ?
N1B C1B H1B 118.4 . . ?
C2B C1B H1B 118.4 . . ?
C10B N2B C6B 116.96(14) . . ?
C3B C2B C1B 119.31(16) . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B H2B 120.3 . . ?
C2B C3B C4B 117.70(15) . . ?
C2B C3B C8B 122.02(15) . . ?
C4B C3B C8B 120.27(15) . . ?
C5B C4B C3B 119.26(16) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
N1B C5B C4B 123.20(16) . . ?
N1B C5B H5B 118.4 . . ?
C4B C5B H5B 118.4 . . ?
N2B C6B C7B 123.56(15) . . ?
N2B C6B H6B 118.2 . . ?
C7B C6B H6B 118.2 . . ?
C6B C7B C8B 118.88(15) . . ?
C6B C7B H7B 120.6 . . ?
C8B C7B H7B 120.6 . . ?
C9B C8B C7B 117.62(15) . . ?
C9B C8B C3B 120.66(15) . . ?
C7B C8B C3B 121.71(15) . . ?
C10B C9B C8B 119.45(16) . . ?
C10B C9B H9B 120.3 . . ?
C8B C9B H9B 120.3 . . ?
N2B C10B C9B 123.51(16) . . ?
N2B C10B H10B 118.2 . . ?
C9B C10B H10B 118.2 . . ?
C1C N1C C5C 116.32(14) . . ?
N1C C1C C2C 123.69(15) . . ?
N1C C1C H1C 118.2 . . ?
C2C C1C H1C 118.2 . . ?
C6C N2C C10C 116.46(17) . . ?
C1C C2C C3C 119.49(15) . . ?
C1C C2C H2C 120.3 . . ?
C3C C2C H2C 120.3 . . ?
C4C C3C C2C 116.92(15) . . ?
C4C C3C C8 121.27(14) . . ?
C2C C3C C8 121.78(14) . . ?
C4C C3C C8C 121.27(14) . . ?
C2C C3C C8C 121.78(14) . . ?
C5C C4C C3C 119.45(15) . . ?
C5C C4C H4C 120.3 . . ?
C3C C4C H4C 120.3 . . ?
N1C C5C C4C 124.07(15) . . ?
N1C C5C H5C 118.0 . . ?
C4C C5C H5C 118.0 . . ?
N2C C6C C7C 124.6(2) . . ?
N2C C6C H6C 117.7 . . ?
C7C C6C H6C 117.7 . . ?
C8C C7C C6C 119.43(19) . . ?
C8C C7C H7C 120.3 . . ?
C6C C7C H7C 120.3 . . ?
C7C C8C C9C 116.72(17) . . ?
C7C C8C C3C 122.61(16) . . ?
C9C C8C C3C 120.63(15) . . ?
C10C C9C C8C 119.64(18) . . ?
C10C C9C H9C 120.2 . . ?
C8C C9C H9C 120.2 . . ?
N2C C10C C9C 123.18(18) . . ?
N2C C10C H10C 118.4 . . ?
C9C C10C H10C 118.4 . . ?
N1D C1D C2D 179.6(3) . . ?
C1D C2D H2D1 109.5 . . ?
C1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
C1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C24A O10A H10A 109.5 . . ?
C32A C33 C34 111.67(17) . . ?
C32A C33 H33C 109.3 . . ?
C34 C33 H33C 109.3 . . ?
C32A C33 H33D 109.3 . . ?
C34 C33 H33D 109.3 . . ?
H33C C33 H33D 107.9 . . ?
C6 C7 C8 121.2(12) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
N2 C6 C7 127.9(14) . . ?
N2 C6 H6 116.1 . . ?
C7 C6 H6 116.1 . . ?
C7 C8 C9 111.6(9) . . ?
C7 C8 C3C 125.8(6) . . ?
C9 C8 C3C 119.9(7) . . ?
C6 N2 C1 113.4(11) . . ?
C1 C9 C8 118.6(15) . . ?
C1 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C1 N2 116.6(16) . . ?
C9 C1 H1D 121.7 . . ?
N2 C1 H1D 121.7 . . ?
C36 C37 H37D 109.5 . . ?
C36 C37 H37E 109.5 . . ?
H37D C37 H37E 109.5 . . ?
C36 C37 H37F 109.5 . . ?
H37D C37 H37F 109.5 . . ?
H37E C37 H37F 109.5 . . ?
C35A C36 C37 117.2(7) . . ?
C35A C36 H36C 108.0 . . ?
C37 C36 H36C 108.0 . . ?
C35A C36 H36D 108.0 . . ?
C37 C36 H36D 108.0 . . ?
H36C C36 H36D 107.2 . . ?

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
C6A C1A C2A C3A -1.9(2) . . . . ?
C6A C1A C2A C28A 178.72(13) . . . . ?
C1A C2A C3A O1A -178.89(13) . . . . ?
C28A C2A C3A O1A 0.5(2) . . . . ?
C1A C2A C3A C4A 1.5(2) . . . . ?
C28A C2A C3A C4A -179.17(13) . . . . ?
O1A C3A C4A O2A -0.9(2) . . . . ?
C2A C3A C4A O2A 178.73(13) . . . . ?
O1A C3A C4A C5A 179.47(13) . . . . ?
C2A C3A C4A C5A -0.9(2) . . . . ?
O2A C4A C5A O3A -1.0(2) . . . . ?
C3A C4A C5A O3A 178.59(13) . . . . ?
O2A C4A C5A C6A -178.95(14) . . . . ?
C3A C4A C5A C6A 0.7(2) . . . . ?
O3A C5A C6A C1A -178.74(13) . . . . ?
C4A C5A C6A C1A -1.0(2) . . . . ?
O3A C5A C6A C7A 1.1(2) . . . . ?
C4A C5A C6A C7A 178.84(13) . . . . ?
C2A C1A C6A C5A 1.7(2) . . . . ?
C2A C1A C6A C7A -178.17(13) . . . . ?
C5A C6A C7A C9A 89.70(16) . . . . ?
C1A C6A C7A C9A -90.43(17) . . . . ?
C5A C6A C7A C29A -143.09(14) . . . . ?
C1A C6A C7A C29A 36.79(19) . . . . ?
C13A C8A C9A C10A -1.9(2) . . . . ?
C13A C8A C9A C7A 176.19(13) . . . . ?
C6A C7A C9A C8A 82.04(17) . . . . ?
C29A C7A C9A C8A -44.93(18) . . . . ?
C6A C7A C9A C10A -99.94(16) . . . . ?
C29A C7A C9A C10A 133.08(14) . . . . ?
C8A C9A C10A O4A -176.18(13) . . . . ?
C7A C9A C10A O4A 5.8(2) . . . . ?
C8A C9A C10A C11A 3.7(2) . . . . ?
C7A C9A C10A C11A -174.37(13) . . . . ?
O4A C10A C11A O5A -4.6(2) . . . . ?
C9A C10A C11A O5A 175.53(13) . . . . ?
O4A C10A C11A C12A 175.43(13) . . . . ?
C9A C10A C11A C12A -4.4(2) . . . . ?
O5A C11A C12A O6A 2.1(2) . . . . ?
C10A C11A C12A O6A -177.89(13) . . . . ?
O5A C11A C12A C13A -176.70(13) . . . . ?
C10A C11A C12A C13A 3.3(2) . . . . ?
O6A C12A C13A C8A 179.88(13) . . . . ?
C11A C12A C13A C8A -1.4(2) . . . . ?
O6A C12A C13A C14A -1.6(2) . . . . ?
C11A C12A C13A C14A 177.17(13) . . . . ?
C9A C8A C13A C12A 0.7(2) . . . . ?
C9A C8A C13A C14A -177.85(13) . . . . ?
C12A C13A C14A C16A 101.19(16) . . . . ?
C8A C13A C14A C16A -80.32(17) . . . . ?
C12A C13A C14A C32A -132.32(14) . . . . ?
C8A C13A C14A C32A 46.17(18) . . . . ?
C20A C15A C16A C17A -2.1(2) . . . . ?
C20A C15A C16A C14A -179.49(13) . . . . ?
C13A C14A C16A C15A 96.03(16) . . . . ?
C32A C14A C16A C15A -29.47(19) . . . . ?
C13A C14A C16A C17A -81.38(16) . . . . ?
C32A C14A C16A C17A 153.12(14) . . . . ?
C15A C16A C17A O7A 179.16(13) . . . . ?
C14A C16A C17A O7A -3.3(2) . . . . ?
C15A C16A C17A C18A -0.2(2) . . . . ?
C14A C16A C17A C18A 177.29(13) . . . . ?
O7A C17A C18A O8A 2.9(2) . . . . ?
C16A C17A C18A O8A -177.73(13) . . . . ?
O7A C17A C18A C19A -177.54(14) . . . . ?
C16A C17A C18A C19A 1.8(2) . . . . ?
O8A C18A C19A O9A -2.3(2) . . . . ?
C17A C18A C19A O9A 178.21(13) . . . . ?
O8A C18A C19A C20A 178.29(14) . . . . ?
C17A C18A C19A C20A -1.2(2) . . . . ?
O9A C19A C20A C15A 179.71(14) . . . . ?
C18A C19A C20A C15A -0.9(2) . . . . ?
O9A C19A C20A C21A 2.4(2) . . . . ?
C18A C19A C20A C21A -178.20(13) . . . . ?
C16A C15A C20A C19A 2.6(2) . . . . ?
C16A C15A C20A C21A 179.88(13) . . . . ?
C19A C20A C21A C23A 80.64(16) . . . . ?
C15A C20A C21A C23A -96.53(15) . . . . ?
C19A C20A C21A C35A -153.45(14) . . . . ?
C15A C20A C21A C35A 29.38(19) . . . . ?
C27A C22A C23A C24A -0.7(2) . . . . ?
C27A C22A C23A C21A -178.11(13) . . . . ?
C20A C21A C23A C22A 82.40(16) . . . . ?
C35A C21A C23A C22A -44.70(18) . . . . ?
C20A C21A C23A C24A -94.93(15) . . . . ?
C35A C21A C23A C24A 137.97(14) . . . . ?
C22A C23A C24A O10A 179.19(13) . . . . ?
C21A C23A C24A O10A -3.4(2) . . . . ?
C22A C23A C24A C25A -1.0(2) . . . . ?
C21A C23A C24A C25A 176.42(13) . . . . ?
O10A C24A C25A O11A 0.6(2) . . . . ?
C23A C24A C25A O11A -179.23(13) . . . . ?
O10A C24A C25A C26A -179.70(13) . . . . ?
C23A C24A C25A C26A 0.5(2) . . . . ?
O11A C25A C26A O12A -0.2(2) . . . . ?
C24A C25A C26A O12A -179.88(13) . . . . ?
O11A C25A C26A C27A -178.55(13) . . . . ?
C24A C25A C26A C27A 1.7(2) . . . . ?
C23A C22A C27A C26A 2.8(2) . . . . ?
C23A C22A C27A C28A -176.50(13) . . . . ?
O12A C26A C27A C22A 178.45(13) . . . . ?
C25A C26A C27A C22A -3.3(2) . . . . ?
O12A C26A C27A C28A -2.2(2) . . . . ?
C25A C26A C27A C28A 176.02(13) . . . . ?
C22A C27A C28A C2A -85.94(16) . . . . ?
C26A C27A C28A C2A 94.77(16) . . . . ?
C22A C27A C28A C38A 40.50(19) . . . . ?
C26A C27A C28A C38A -138.79(14) . . . . ?
C3A C2A C28A C27A -90.29(16) . . . . ?
C1A C2A C28A C27A 89.03(16) . . . . ?
C3A C2A C28A C38A 143.05(14) . . . . ?
C1A C2A C28A C38A -37.63(19) . . . . ?
C6A C7A C29A C30A 174.21(13) . . . . ?
C9A C7A C29A C30A -59.31(18) . . . . ?
C7A C29A C30A C31A -178.78(15) . . . . ?
C16A C14A C32A C33 -177.63(13) . . . . ?
C13A C14A C32A C33 57.45(17) . . . . ?
C16A C14A C32A C33A -177.63(13) . . . . ?
C13A C14A C32A C33A 57.45(17) . . . . ?
C14A C32A C33A C34A -158.54(19) . . . . ?
C20A C21A C35A C36 54.81(17) . . . . ?
C23A C21A C35A C36 179.47(12) . . . . ?
C20A C21A C35A C36A 54.81(17) . . . . ?
C23A C21A C35A C36A 179.47(12) . . . . ?
C21A C35A C36A C37A 56.1(2) . . . . ?
C27A C28A C38A C39A 58.08(18) . . . . ?
C2A C28A C38A C39A -176.21(14) . . . . ?
C28A C38A C39A C40A -171.38(16) . . . . ?
C5B N1B C1B C2B -0.4(3) . . . . ?
N1B C1B C2B C3B 0.2(3) . . . . ?
C1B C2B C3B C4B 0.0(3) . . . . ?
C1B C2B C3B C8B 179.45(16) . . . . ?
C2B C3B C4B C5B 0.1(2) . . . . ?
C8B C3B C4B C5B -179.38(15) . . . . ?
C1B N1B C5B C4B 0.5(3) . . . . ?
C3B C4B C5B N1B -0.4(3) . . . . ?
C10B N2B C6B C7B -0.6(3) . . . . ?
N2B C6B C7B C8B -0.8(3) . . . . ?
C6B C7B C8B C9B 1.5(2) . . . . ?
C6B C7B C8B C3B -176.91(15) . . . . ?
C2B C3B C8B C9B 141.58(19) . . . . ?
C4B C3B C8B C9B -38.9(2) . . . . ?
C2B C3B C8B C7B -40.0(2) . . . . ?
C4B C3B C8B C7B 139.46(17) . . . . ?
C7B C8B C9B C10B -1.0(3) . . . . ?
C3B C8B C9B C10B 177.46(17) . . . . ?
C6B N2B C10B C9B 1.2(3) . . . . ?
C8B C9B C10B N2B -0.4(3) . . . . ?
C5C N1C C1C C2C -1.8(2) . . . . ?
N1C C1C C2C C3C 1.8(3) . . . . ?
C1C C2C C3C C4C 0.3(2) . . . . ?
C1C C2C C3C C8 -177.66(15) . . . . ?
C1C C2C C3C C8C -177.66(15) . . . . ?
C2C C3C C4C C5C -2.3(2) . . . . ?
C8 C3C C4C C5C 175.71(15) . . . . ?
C8C C3C C4C C5C 175.71(15) . . . . ?
C1C N1C C5C C4C -0.4(2) . . . . ?
C3C C4C C5C N1C 2.4(3) . . . . ?
C10C N2C C6C C7C -0.5(4) . . . . ?
N2C C6C C7C C8C 0.9(4) . . . . ?
C6C C7C C8C C9C -1.1(3) . . . . ?
C6C C7C C8C C3C 176.8(2) . . . . ?
C4C C3C C8C C7C 165.53(18) . . . . ?
C2C C3C C8C C7C -16.6(3) . . . . ?
C4C C3C C8C C9C -16.7(2) . . . . ?
C2C C3C C8C C9C 161.19(16) . . . . ?
C7C C8C C9C C10C 1.0(3) . . . . ?
C3C C8C C9C C10C -176.94(17) . . . . ?
C6C N2C C10C C9C 0.4(3) . . . . ?
C8C C9C C10C N2C -0.7(3) . . . . ?
C14A C32A C33 C34 50.1(2) . . . . ?
C8 C7 C6 N2 -7(2) . . . . ?
C6 C7 C8 C9 -18.5(16) . . . . ?
C6 C7 C8 C3C -179.7(10) . . . . ?
C4C C3C C8 C7 -138.4(7) . . . . ?
C2C C3C C8 C7 39.5(7) . . . . ?
C4C C3C C8 C9 61.9(8) . . . . ?
C2C C3C C8 C9 -120.3(8) . . . . ?
C7 C6 N2 C1 33(2) . . . . ?
C7 C8 C9 C1 15.0(18) . . . . ?
C3C C8 C9 C1 177.4(12) . . . . ?
C8 C9 C1 N2 8(2) . . . . ?
C6 N2 C1 C9 -32.0(19) . . . . ?
C21A C35A C36 C37 -144.1(9) . . . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.054


_diffrn_standards_decay_%        0.0

####################################################################### 
# 
# 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_rsp278c2
_database_code_depnum_ccdc_archive 'CCDC 1030567'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'c-pyrogallol[4]arene, 1,2-Bis(4-pyridyl)acetylene, Toluene, acetonitrile'
_chemical_name_common            'PgC3, bpa, Toluene, MeCN'
_chemical_formula_moiety         'C40H48O12, 2(C12H8N2), C7H8, C2H3N1'
_chemical_formula_sum            'C146 H150 N10 O24'
_chemical_melting_point          ?

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         2428.76

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_int_tables_number      33
_chemical_absolute_configuration ?

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

_cell_length_a                   23.451(4)
_cell_length_b                   16.433(3)
_cell_length_c                   16.899(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6512(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.12
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            76193
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.52
_reflns_number_total             14925
_reflns_number_gt                13137
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0780P)²+3.3925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(7)
_refine_ls_number_reflns         14925
_refine_ls_number_parameters     829
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.28607(7) 0.49765(10) 0.56127(10) 0.0247(4) Uani 1 1 d . . .
H1A H 0.2521 0.5070 0.5742 0.030 Uiso 1 1 calc R . .
C1A C 0.38774(9) 0.36148(12) 0.65647(13) 0.0146(4) Uani 1 1 d . . .
H1 H 0.4223 0.3341 0.6439 0.018 Uiso 1 1 calc R . .
O2A O 0.23441(7) 0.47514(11) 0.70510(11) 0.0282(4) Uani 1 1 d . . .
H2A H 0.2233 0.4638 0.7510 0.034 Uiso 1 1 calc R . .
C2A C 0.36282(9) 0.41063(12) 0.59917(12) 0.0154(4) Uani 1 1 d . . .
O3A O 0.28549(7) 0.38681(10) 0.82019(10) 0.0241(4) Uani 1 1 d . . .
H3A H 0.2866 0.3389 0.8373 0.029 Uiso 1 1 calc R . .
C3A C 0.31098(10) 0.44894(13) 0.61715(14) 0.0188(4) Uani 1 1 d . . .
O4A O 0.29473(7) 0.23792(10) 0.87913(10) 0.0235(4) Uani 1 1 d . . .
H4A H 0.2619 0.2212 0.8904 0.028 Uiso 1 1 calc R . .
C4A C 0.28595(9) 0.43761(14) 0.69100(14) 0.0204(4) Uani 1 1 d . . .
O5A O 0.25068(8) 0.08680(10) 0.86168(11) 0.0286(4) Uani 1 1 d . . .
H5A H 0.2427 0.0375 0.8549 0.034 Uiso 1 1 calc R . .
C5A C 0.31284(10) 0.39061(14) 0.74780(13) 0.0194(4) Uani 1 1 d . . .
O6A O 0.29932(8) -0.02558(10) 0.76451(10) 0.0231(4) Uani 1 1 d . . .
H6A H 0.2984 -0.0422 0.7175 0.028 Uiso 1 1 calc R . .
C6A C 0.36436(9) 0.35041(12) 0.73176(13) 0.0154(4) Uani 1 1 d . . .
O7A O 0.30198(7) -0.07488(10) 0.61329(10) 0.0236(3) Uani 1 1 d . . .
H7A H 0.2684 -0.0845 0.5986 0.028 Uiso 1 1 calc R . .
C7A C 0.39233(9) 0.29396(12) 0.79274(13) 0.0164(4) Uani 1 1 d . . .
H2 H 0.3813 0.3143 0.8464 0.020 Uiso 1 1 calc R . .
O8A O 0.25977(8) -0.06243(11) 0.46363(10) 0.0288(4) Uani 1 1 d . . .
H8A H 0.2506 -0.0533 0.4164 0.035 Uiso 1 1 calc R . .
C8A C 0.39203(9) 0.15211(13) 0.73162(12) 0.0153(4) Uani 1 1 d . . .
H3 H 0.4238 0.1686 0.7006 0.018 Uiso 1 1 calc R . .
O9A O 0.30951(7) 0.03244(10) 0.35263(10) 0.0224(3) Uani 1 1 d . . .
H9A H 0.3111 0.0793 0.3329 0.027 Uiso 1 1 calc R . .
C9A C 0.36809(9) 0.20815(12) 0.78433(13) 0.0162(4) Uani 1 1 d . . .
C10A C 0.32050(10) 0.18385(13) 0.82757(13) 0.0184(4) Uani 1 1 d . . .
O11A O 0.25340(8) 0.32719(11) 0.31361(12) 0.0341(5) Uani 1 1 d . . .
H11A H 0.2390 0.3725 0.3249 0.041 Uiso 1 1 calc R . .
C11A C 0.29830(10) 0.10618(14) 0.81867(14) 0.0214(5) Uani 1 1 d . . .
O12A O 0.28896(8) 0.44321(10) 0.41468(10) 0.0299(4) Uani 1 1 d . . .
H12A H 0.2902 0.4632 0.4604 0.036 Uiso 1 1 calc R . .
C12A C 0.32404(10) 0.05073(13) 0.76692(13) 0.0191(4) Uani 1 1 d . . .
C13A C 0.37140(9) 0.07316(13) 0.72252(12) 0.0163(4) Uani 1 1 d . . .
C14A C 0.40036(9) 0.01297(13) 0.66561(12) 0.0158(4) Uani 1 1 d . . .
H14A H 0.3910 -0.0431 0.6846 0.019 Uiso 1 1 calc R . .
C15A C 0.40048(9) 0.07321(12) 0.52623(12) 0.0140(4) Uani 1 1 d . . .
H15A H 0.4324 0.1050 0.5417 0.017 Uiso 1 1 calc R . .
C16A C 0.37595(9) 0.02102(12) 0.58184(12) 0.0144(4) Uani 1 1 d . . .
C17A C 0.32799(9) -0.02349(13) 0.55941(14) 0.0179(4) Uani 1 1 d . . .
C18A C 0.30700(10) -0.01752(14) 0.48256(14) 0.0209(4) Uani 1 1 d . . .
C19A C 0.33289(10) 0.03354(13) 0.42762(13) 0.0177(4) Uani 1 1 d . . .
C20A C 0.38018(9) 0.08083(12) 0.44868(12) 0.0134(4) Uani 1 1 d . . .
C21A C 0.40743(9) 0.14142(12) 0.39099(12) 0.0138(4) Uani 1 1 d . . .
H21A H 0.4005 0.1205 0.3363 0.017 Uiso 1 1 calc R . .
C22A C 0.39541(9) 0.28309(13) 0.45157(12) 0.0157(4) Uani 1 1 d . . .
H22A H 0.4273 0.2716 0.4843 0.019 Uiso 1 1 calc R . .
C23A C 0.37759(9) 0.22387(13) 0.39743(12) 0.0150(4) Uani 1 1 d . . .
C24A C 0.32996(10) 0.24126(13) 0.35061(13) 0.0185(4) Uani 1 1 d . . .
C25A C 0.30095(10) 0.31448(14) 0.35931(14) 0.0219(5) Uani 1 1 d . . .
C26A C 0.32045(10) 0.37203(14) 0.41272(14) 0.0213(5) Uani 1 1 d . . .
C27A C 0.36847(9) 0.35806(13) 0.45951(12) 0.0170(4) Uani 1 1 d . . .
C28A C 0.39012(10) 0.42233(13) 0.51804(12) 0.0172(4) Uani 1 1 d . . .
H28A H 0.3770 0.4764 0.4978 0.021 Uiso 1 1 calc R . .
C29A C 0.45767(9) 0.29495(14) 0.78863(14) 0.0204(4) Uani 1 1 d . . .
H29A H 0.4728 0.2536 0.8258 0.024 Uiso 1 1 calc R . .
H29B H 0.4696 0.2791 0.7346 0.024 Uiso 1 1 calc R . .
C30A C 0.48417(11) 0.37706(15) 0.80854(16) 0.0279(5) Uani 1 1 d . . .
H30A H 0.4627 0.4206 0.7811 0.034 Uiso 1 1 calc R . .
H30B H 0.4811 0.3867 0.8662 0.034 Uiso 1 1 calc R . .
C31A C 0.54641(12) 0.38118(18) 0.78423(18) 0.0357(6) Uani 1 1 d . . .
H31A H 0.5670 0.3350 0.8071 0.053 Uiso 1 1 calc R . .
H31B H 0.5631 0.4321 0.8035 0.053 Uiso 1 1 calc R . .
H31C H 0.5492 0.3791 0.7264 0.053 Uiso 1 1 calc R . .
C32A C 0.46552(9) 0.02090(14) 0.66639(14) 0.0195(4) Uani 1 1 d . . .
H32A H 0.4817 -0.0188 0.6285 0.023 Uiso 1 1 calc R . .
H32B H 0.4760 0.0760 0.6478 0.023 Uiso 1 1 calc R . .
C33A C 0.49248(11) 0.00685(16) 0.74747(15) 0.0277(5) Uani 1 1 d . . .
H33A H 0.4730 0.0415 0.7870 0.033 Uiso 1 1 calc R . .
H33B H 0.4867 -0.0506 0.7631 0.033 Uiso 1 1 calc R . .
C34A C 0.55601(12) 0.02596(19) 0.74818(18) 0.0371(6) Uani 1 1 d . . .
H34A H 0.5756 -0.0086 0.7095 0.056 Uiso 1 1 calc R . .
H34B H 0.5715 0.0154 0.8011 0.056 Uiso 1 1 calc R . .
H34C H 0.5619 0.0833 0.7345 0.056 Uiso 1 1 calc R . .
C35A C 0.47237(9) 0.14717(13) 0.40218(13) 0.0178(4) Uani 1 1 d . . .
H35A H 0.4801 0.1670 0.4564 0.021 Uiso 1 1 calc R . .
H35B H 0.4886 0.0917 0.3980 0.021 Uiso 1 1 calc R . .
C36A C 0.50355(10) 0.20233(15) 0.34371(14) 0.0236(5) Uani 1 1 d . . .
H36A H 0.4957 0.1838 0.2890 0.028 Uiso 1 1 calc R . .
H36B H 0.4892 0.2587 0.3491 0.028 Uiso 1 1 calc R . .
C37A C 0.56775(12) 0.2011(2) 0.35867(18) 0.0380(7) Uani 1 1 d . . .
H37A H 0.5754 0.2175 0.4134 0.057 Uiso 1 1 calc R . .
H37B H 0.5866 0.2391 0.3224 0.057 Uiso 1 1 calc R . .
H37C H 0.5824 0.1461 0.3498 0.057 Uiso 1 1 calc R . .
C38A C 0.45536(10) 0.42612(14) 0.52277(14) 0.0213(5) Uani 1 1 d . . .
H38A H 0.4664 0.4659 0.5640 0.026 Uiso 1 1 calc R . .
H38B H 0.4701 0.3722 0.5390 0.026 Uiso 1 1 calc R . .
C39A C 0.48320(12) 0.45043(17) 0.44429(17) 0.0335(6) Uani 1 1 d . . .
H39A H 0.4696 0.4136 0.4019 0.040 Uiso 1 1 calc R . .
H39B H 0.4715 0.5065 0.4304 0.040 Uiso 1 1 calc R . .
C40A C 0.54780(14) 0.4463(2) 0.4487(2) 0.0479(8) Uani 1 1 d . . .
H40A H 0.5615 0.4847 0.4888 0.072 Uiso 1 1 calc R . .
H40B H 0.5640 0.4606 0.3971 0.072 Uiso 1 1 calc R . .
H40C H 0.5595 0.3910 0.4631 0.072 Uiso 1 1 calc R . .
N1B N 0.18323(9) 0.23217(14) 0.91087(15) 0.0303(5) Uani 1 1 d . . .
C1B C 0.15968(12) 0.30283(18) 0.8895(2) 0.0369(6) Uani 1 1 d . . .
H1B H 0.1811 0.3385 0.8567 0.044 Uiso 1 1 calc R . .
N2B N -0.18230(9) 0.44230(14) 1.06076(14) 0.0314(5) Uani 1 1 d . . .
C2B C 0.10575(12) 0.32664(17) 0.91267(19) 0.0374(6) Uani 1 1 d . . .
H2B H 0.0910 0.3782 0.8977 0.045 Uiso 1 1 calc R . .
C3B C 0.07345(10) 0.27330(17) 0.95855(15) 0.0272(5) Uani 1 1 d . . .
C4B C 0.09633(11) 0.19740(16) 0.97687(16) 0.0289(5) Uani 1 1 d . . .
H4B H 0.0746 0.1584 1.0054 0.035 Uiso 1 1 calc R . .
C5B C 0.15168(11) 0.17986(16) 0.95259(16) 0.0294(5) Uani 1 1 d . . .
H5B H 0.1677 0.1286 0.9662 0.035 Uiso 1 1 calc R . .
C6B C 0.01794(11) 0.29912(17) 0.98483(16) 0.0309(6) Uani 1 1 d . . .
C7B C -0.02635(11) 0.32853(18) 1.00497(17) 0.0334(6) Uani 1 1 d . . .
C8B C -0.15550(12) 0.45637(19) 0.99284(16) 0.0349(6) Uani 1 1 d . . .
H8B H -0.1725 0.4932 0.9565 0.042 Uiso 1 1 calc R . .
C9B C -0.10462(12) 0.42078(18) 0.97217(16) 0.0336(6) Uani 1 1 d . . .
H9B H -0.0870 0.4328 0.9229 0.040 Uiso 1 1 calc R . .
C10B C -0.07948(11) 0.36678(16) 1.02495(16) 0.0290(5) Uani 1 1 d . . .
C11B C -0.10699(12) 0.35188(18) 1.09643(17) 0.0362(6) Uani 1 1 d . . .
H11B H -0.0909 0.3158 1.1343 0.043 Uiso 1 1 calc R . .
C12B C -0.15804(12) 0.39063(19) 1.11124(17) 0.0369(6) Uani 1 1 d . . .
H12B H -0.1768 0.3799 1.1599 0.044 Uiso 1 1 calc R . .
N1C N 0.19020(10) -0.10716(17) 0.60834(15) 0.0391(6) Uani 1 1 d . . .
C1C C 0.16645(14) -0.0878(3) 0.6778(2) 0.0662(13) Uani 1 1 d . . .
H1C H 0.1903 -0.0665 0.7183 0.079 Uiso 1 1 calc R . .
N2C N -0.20735(10) -0.17971(13) 0.73537(14) 0.0305(5) Uani 1 1 d . . .
C2C C 0.10898(14) -0.0971(3) 0.6935(2) 0.0595(10) Uani 1 1 d . . .
H2C H 0.0940 -0.0833 0.7440 0.071 Uiso 1 1 calc R . .
C3C C 0.07337(11) -0.12674(18) 0.63459(17) 0.0323(6) Uani 1 1 d . . .
C4C C 0.09742(12) -0.14475(19) 0.56184(18) 0.0387(7) Uani 1 1 d . . .
H4C H 0.0744 -0.1639 0.5195 0.046 Uiso 1 1 calc R . .
C5C C 0.15540(13) -0.13454(19) 0.55168(18) 0.0390(7) Uani 1 1 d . . .
H5C H 0.1714 -0.1477 0.5017 0.047 Uiso 1 1 calc R . .
C6C C 0.01358(12) -0.13769(18) 0.65004(17) 0.0332(6) Uani 1 1 d . . .
C7C C -0.03558(11) -0.14722(17) 0.66584(17) 0.0310(5) Uani 1 1 d . . .
C8C C -0.17727(13) -0.11344(17) 0.7564(2) 0.0384(7) Uani 1 1 d . . .
H8C H -0.1952 -0.0741 0.7892 0.046 Uiso 1 1 calc R . .
C9C C -0.12165(12) -0.09945(17) 0.73297(19) 0.0355(6) Uani 1 1 d . . .
H9C H -0.1025 -0.0508 0.7476 0.043 Uiso 1 1 calc R . .
C10C C -0.09454(11) -0.15796(16) 0.68760(15) 0.0272(5) Uani 1 1 d . . .
C11C C -0.12540(12) -0.22728(17) 0.66572(16) 0.0308(6) Uani 1 1 d . . .
H11C H -0.1082 -0.2684 0.6343 0.037 Uiso 1 1 calc R . .
C12C C -0.18097(12) -0.23492(16) 0.69042(16) 0.0299(6) Uani 1 1 d . . .
H12C H -0.2017 -0.2819 0.6747 0.036 Uiso 1 1 calc R . .
C1D C 0.1943(2) 0.1282(6) 0.4542(4) 0.126(3) Uani 1 1 d . . .
H1D1 H 0.1749 0.0754 0.4526 0.188 Uiso 1 1 calc R . .
H1D2 H 0.2302 0.1248 0.4249 0.188 Uiso 1 1 calc R . .
H1D3 H 0.1698 0.1696 0.4301 0.188 Uiso 1 1 calc R . .
C2D C 0.2053(2) 0.1491(3) 0.5316(3) 0.0720(12) Uani 1 1 d . . .
C3D C 0.2542(2) 0.2002(2) 0.5483(3) 0.0824(17) Uani 1 1 d . . .
H3D H 0.2802 0.2152 0.5077 0.099 Uiso 1 1 calc R . .
C4D C 0.2615(2) 0.2260(3) 0.6248(3) 0.0750(13) Uani 1 1 d . . .
H4D H 0.2935 0.2595 0.6362 0.090 Uiso 1 1 calc R . .
C5D C 0.2247(2) 0.2059(4) 0.6869(3) 0.0878(15) Uani 1 1 d . . .
H5D H 0.2323 0.2274 0.7380 0.105 Uiso 1 1 calc R . .
C6D C 0.17910(19) 0.1572(6) 0.6772(3) 0.121(3) Uani 1 1 d . . .
H6D H 0.1542 0.1442 0.7196 0.145 Uiso 1 1 calc R . .
C7D C 0.17013(19) 0.1253(3) 0.5959(3) 0.0810(14) Uani 1 1 d . . .
H7D H 0.1400 0.0879 0.5867 0.097 Uiso 1 1 calc R . .
N1E N 0.02602(12) 0.27144(18) 0.59806(16) 0.0453(6) Uani 1 1 d . . .
C1E C 0.06965(14) 0.29981(19) 0.5932(2) 0.0414(7) Uani 1 1 d . . .
C2E C 0.12457(17) 0.3393(3) 0.5828(3) 0.0706(12) Uani 1 1 d . . .
H2E1 H 0.1481 0.3071 0.5466 0.106 Uiso 1 1 calc R . .
H2E2 H 0.1438 0.3437 0.6341 0.106 Uiso 1 1 calc R . .
H2E3 H 0.1188 0.3938 0.5607 0.106 Uiso 1 1 calc R . .
O10A O 0.31120(7) 0.18401(10) 0.29655(10) 0.0225(3) Uani 1 1 d . . .
H10A H 0.2790 0.1976 0.2794 0.027 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C3A 1.369(3) . ?
O1A H1A 0.8400 . ?
C1A C2A 1.390(3) . ?
C1A C6A 1.397(3) . ?
C1A H1 0.9500 . ?
O2A C4A 1.378(3) . ?
O2A H2A 0.8400 . ?
C2A C3A 1.402(3) . ?
C2A C28A 1.525(3) . ?
O3A C5A 1.383(3) . ?
O3A H3A 0.8400 . ?
C3A C4A 1.392(3) . ?
O4A C10A 1.383(3) . ?
O4A H4A 0.8400 . ?
C4A C5A 1.384(3) . ?
O5A C11A 1.370(3) . ?
O5A H5A 0.8400 . ?
C5A C6A 1.403(3) . ?
O6A C12A 1.382(3) . ?
O6A H6A 0.8400 . ?
C6A C7A 1.534(3) . ?
O7A C17A 1.384(3) . ?
O7A H7A 0.8400 . ?
C7A C9A 1.527(3) . ?
C7A C29A 1.534(3) . ?
C7A H2 1.0000 . ?
O8A C18A 1.369(3) . ?
O8A H8A 0.8400 . ?
C8A C13A 1.393(3) . ?
C8A C9A 1.399(3) . ?
C8A H3 0.9500 . ?
O9A C19A 1.381(3) . ?
O9A H9A 0.8400 . ?
C9A C10A 1.393(3) . ?
C10A C11A 1.387(3) . ?
O11A C25A 1.372(3) . ?
O11A H11A 0.8400 . ?
C11A C12A 1.400(3) . ?
O12A C26A 1.384(3) . ?
O12A H12A 0.8400 . ?
C12A C13A 1.390(3) . ?
C13A C14A 1.538(3) . ?
C14A C16A 1.533(3) . ?
C14A C32A 1.534(3) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.396(3) . ?
C15A C20A 1.400(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.394(3) . ?
C17A C18A 1.392(3) . ?
C18A C19A 1.391(3) . ?
C19A C20A 1.400(3) . ?
C20A C21A 1.533(3) . ?
C21A C23A 1.529(3) . ?
C21A C35A 1.537(3) . ?
C21A H21A 1.0000 . ?
C22A C27A 1.391(3) . ?
C22A C23A 1.400(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.398(3) . ?
C24A O10A 1.383(3) . ?
C24A C25A 1.390(3) . ?
C25A C26A 1.385(3) . ?
C26A C27A 1.395(3) . ?
C27A C28A 1.534(3) . ?
C28A C38A 1.533(3) . ?
C28A H28A 1.0000 . ?
C29A C30A 1.523(3) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.518(4) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A C33A 1.527(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.523(4) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.527(3) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.527(4) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C38A C39A 1.531(3) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.518(4) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
N1B C5B 1.335(4) . ?
N1B C1B 1.336(4) . ?
C1B C2B 1.381(4) . ?
C1B H1B 0.9500 . ?
N2B C8B 1.329(4) . ?
N2B C12B 1.331(4) . ?
C2B C3B 1.394(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.392(4) . ?
C3B C6B 1.440(3) . ?
C4B C5B 1.392(4) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.195(4) . ?
C7B C10B 1.436(4) . ?
C8B C9B 1.374(4) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.390(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.391(4) . ?
C11B C12B 1.379(4) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
N1C C5C 1.336(4) . ?
N1C C1C 1.338(4) . ?
C1C C2C 1.382(5) . ?
C1C H1C 0.9500 . ?
N2C C12C 1.335(3) . ?
N2C C8C 1.345(4) . ?
C2C C3C 1.388(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.385(4) . ?
C3C C6C 1.438(4) . ?
C4C C5C 1.381(4) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
C6C C7C 1.194(4) . ?
C7C C10C 1.441(3) . ?
C8C C9C 1.383(4) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.384(4) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.399(4) . ?
C11C C12C 1.374(4) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C1D C2D 1.376(8) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D C7D 1.418(7) . ?
C2D C3D 1.449(7) . ?
C3D C4D 1.372(7) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.398(7) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.346(8) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.486(9) . ?
C6D H6D 0.9500 . ?
C7D H7D 0.9500 . ?
N1E C1E 1.127(4) . ?
C1E C2E 1.453(5) . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
O10A H10A 0.8400 . ?

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
C3A O1A H1A 109.5 . . ?
C2A C1A C6A 123.03(19) . . ?
C2A C1A H1 118.5 . . ?
C6A C1A H1 118.5 . . ?
C4A O2A H2A 109.5 . . ?
C1A C2A C3A 118.3(2) . . ?
C1A C2A C28A 121.53(19) . . ?
C3A C2A C28A 120.14(19) . . ?
C5A O3A H3A 109.5 . . ?
O1A C3A C4A 121.12(19) . . ?
O1A C3A C2A 118.9(2) . . ?
C4A C3A C2A 120.0(2) . . ?
C10A O4A H4A 109.5 . . ?
O2A C4A C5A 122.0(2) . . ?
O2A C4A C3A 117.7(2) . . ?
C5A C4A C3A 120.3(2) . . ?
C11A O5A H5A 109.5 . . ?
O3A C5A C4A 115.31(19) . . ?
O3A C5A C6A 123.3(2) . . ?
C4A C5A C6A 121.4(2) . . ?
C12A O6A H6A 109.5 . . ?
C1A C6A C5A 116.9(2) . . ?
C1A C6A C7A 121.51(18) . . ?
C5A C6A C7A 121.54(19) . . ?
C17A O7A H7A 109.5 . . ?
C9A C7A C6A 109.68(17) . . ?
C9A C7A C29A 112.17(17) . . ?
C6A C7A C29A 112.98(18) . . ?
C9A C7A H2 107.2 . . ?
C6A C7A H2 107.2 . . ?
C29A C7A H2 107.2 . . ?
C18A O8A H8A 109.5 . . ?
C13A C8A C9A 122.9(2) . . ?
C13A C8A H3 118.5 . . ?
C9A C8A H3 118.5 . . ?
C19A O9A H9A 109.5 . . ?
C10A C9A C8A 117.85(19) . . ?
C10A C9A C7A 120.95(19) . . ?
C8A C9A C7A 121.18(19) . . ?
O4A C10A C11A 119.71(19) . . ?
O4A C10A C9A 119.8(2) . . ?
C11A C10A C9A 120.5(2) . . ?
C25A O11A H11A 109.5 . . ?
O5A C11A C10A 117.5(2) . . ?
O5A C11A C12A 122.1(2) . . ?
C10A C11A C12A 120.3(2) . . ?
C26A O12A H12A 109.5 . . ?
O6A C12A C13A 124.0(2) . . ?
O6A C12A C11A 115.35(19) . . ?
C13A C12A C11A 120.6(2) . . ?
C12A C13A C8A 117.70(19) . . ?
C12A C13A C14A 121.33(19) . . ?
C8A C13A C14A 120.97(19) . . ?
C16A C14A C32A 111.89(17) . . ?
C16A C14A C13A 110.92(16) . . ?
C32A C14A C13A 112.34(18) . . ?
C16A C14A H14A 107.1 . . ?
C32A C14A H14A 107.1 . . ?
C13A C14A H14A 107.1 . . ?
C16A C15A C20A 123.02(19) . . ?
C16A C15A H15A 118.5 . . ?
C20A C15A H15A 118.5 . . ?
C17A C16A C15A 118.13(19) . . ?
C17A C16A C14A 120.48(18) . . ?
C15A C16A C14A 121.38(18) . . ?
O7A C17A C18A 120.07(19) . . ?
O7A C17A C16A 119.8(2) . . ?
C18A C17A C16A 120.13(19) . . ?
O8A C18A C19A 121.5(2) . . ?
O8A C18A C17A 117.8(2) . . ?
C19A C18A C17A 120.7(2) . . ?
O9A C19A C18A 115.55(19) . . ?
O9A C19A C20A 123.72(19) . . ?
C18A C19A C20A 120.7(2) . . ?
C15A C20A C19A 117.24(19) . . ?
C15A C20A C21A 120.77(18) . . ?
C19A C20A C21A 121.94(18) . . ?
C23A C21A C20A 109.85(16) . . ?
C23A C21A C35A 112.97(17) . . ?
C20A C21A C35A 112.00(17) . . ?
C23A C21A H21A 107.2 . . ?
C20A C21A H21A 107.2 . . ?
C35A C21A H21A 107.2 . . ?
C27A C22A C23A 122.9(2) . . ?
C27A C22A H22A 118.6 . . ?
C23A C22A H22A 118.6 . . ?
C24A C23A C22A 117.80(19) . . ?
C24A C23A C21A 120.43(18) . . ?
C22A C23A C21A 121.73(18) . . ?
O10A C24A C25A 120.19(19) . . ?
O10A C24A C23A 119.27(19) . . ?
C25A C24A C23A 120.5(2) . . ?
O11A C25A C26A 122.1(2) . . ?
O11A C25A C24A 118.0(2) . . ?
C26A C25A C24A 119.9(2) . . ?
O12A C26A C25A 114.6(2) . . ?
O12A C26A C27A 123.8(2) . . ?
C25A C26A C27A 121.6(2) . . ?
C22A C27A C26A 117.2(2) . . ?
C22A C27A C28A 121.45(19) . . ?
C26A C27A C28A 121.31(19) . . ?
C2A C28A C38A 112.16(18) . . ?
C2A C28A C27A 110.73(17) . . ?
C38A C28A C27A 113.07(18) . . ?
C2A C28A H28A 106.8 . . ?
C38A C28A H28A 106.8 . . ?
C27A C28A H28A 106.8 . . ?
C30A C29A C7A 114.01(19) . . ?
C30A C29A H29A 108.7 . . ?
C7A C29A H29A 108.7 . . ?
C30A C29A H29B 108.8 . . ?
C7A C29A H29B 108.7 . . ?
H29A C29A H29B 107.6 . . ?
C31A C30A C29A 111.8(2) . . ?
C31A C30A H30A 109.2 . . ?
C29A C30A H30A 109.2 . . ?
C31A C30A H30B 109.2 . . ?
C29A C30A H30B 109.2 . . ?
H30A C30A H30B 107.9 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C33A C32A C14A 114.05(19) . . ?
C33A C32A H32A 108.7 . . ?
C14A C32A H32A 108.7 . . ?
C33A C32A H32B 108.7 . . ?
C14A C32A H32B 108.7 . . ?
H32A C32A H32B 107.6 . . ?
C34A C33A C32A 112.4(2) . . ?
C34A C33A H33A 109.1 . . ?
C32A C33A H33A 109.1 . . ?
C34A C33A H33B 109.1 . . ?
C32A C33A H33B 109.1 . . ?
H33A C33A H33B 107.9 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C36A C35A C21A 115.54(18) . . ?
C36A C35A H35A 108.4 . . ?
C21A C35A H35A 108.4 . . ?
C36A C35A H35B 108.4 . . ?
C21A C35A H35B 108.4 . . ?
H35A C35A H35B 107.5 . . ?
C37A C36A C35A 110.9(2) . . ?
C37A C36A H36A 109.5 . . ?
C35A C36A H36A 109.5 . . ?
C37A C36A H36B 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 108.0 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C39A C38A C28A 113.0(2) . . ?
C39A C38A H38A 109.0 . . ?
C28A C38A H38A 109.0 . . ?
C39A C38A H38B 109.0 . . ?
C28A C38A H38B 109.0 . . ?
H38A C38A H38B 107.8 . . ?
C40A C39A C38A 111.8(2) . . ?
C40A C39A H39A 109.3 . . ?
C38A C39A H39A 109.3 . . ?
C40A C39A H39B 109.3 . . ?
C38A C39A H39B 109.3 . . ?
H39A C39A H39B 107.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C5B N1B C1B 118.2(2) . . ?
N1B C1B C2B 123.3(3) . . ?
N1B C1B H1B 118.4 . . ?
C2B C1B H1B 118.4 . . ?
C8B N2B C12B 117.5(2) . . ?
C1B C2B C3B 118.5(3) . . ?
C1B C2B H2B 120.7 . . ?
C3B C2B H2B 120.7 . . ?
C4B C3B C2B 118.5(2) . . ?
C4B C3B C6B 122.9(2) . . ?
C2B C3B C6B 118.5(2) . . ?
C5B C4B C3B 118.6(2) . . ?
C5B C4B H4B 120.7 . . ?
C3B C4B H4B 120.7 . . ?
N1B C5B C4B 122.6(2) . . ?
N1B C5B H5B 118.7 . . ?
C4B C5B H5B 118.7 . . ?
C7B C6B C3B 173.3(3) . . ?
C6B C7B C10B 176.6(3) . . ?
N2B C8B C9B 123.8(3) . . ?
N2B C8B H8B 118.1 . . ?
C9B C8B H8B 118.1 . . ?
C8B C9B C10B 118.5(3) . . ?
C8B C9B H9B 120.8 . . ?
C10B C9B H9B 120.8 . . ?
C9B C10B C11B 118.2(2) . . ?
C9B C10B C7B 119.8(2) . . ?
C11B C10B C7B 122.0(3) . . ?
C12B C11B C10B 118.6(3) . . ?
C12B C11B H11B 120.7 . . ?
C10B C11B H11B 120.7 . . ?
N2B C12B C11B 123.3(3) . . ?
N2B C12B H12B 118.3 . . ?
C11B C12B H12B 118.3 . . ?
C5C N1C C1C 117.1(3) . . ?
N1C C1C C2C 123.2(3) . . ?
N1C C1C H1C 118.4 . . ?
C2C C1C H1C 118.4 . . ?
C12C N2C C8C 117.2(2) . . ?
C1C C2C C3C 119.2(3) . . ?
C1C C2C H2C 120.4 . . ?
C3C C2C H2C 120.4 . . ?
C4C C3C C2C 117.8(3) . . ?
C4C C3C C6C 122.1(3) . . ?
C2C C3C C6C 120.0(3) . . ?
C5C C4C C3C 119.1(3) . . ?
C5C C4C H4C 120.5 . . ?
C3C C4C H4C 120.5 . . ?
N1C C5C C4C 123.6(3) . . ?
N1C C5C H5C 118.2 . . ?
C4C C5C H5C 118.2 . . ?
C7C C6C C3C 177.5(3) . . ?
C6C C7C C10C 178.1(3) . . ?
N2C C8C C9C 123.6(3) . . ?
N2C C8C H8C 118.2 . . ?
C9C C8C H8C 118.2 . . ?
C8C C9C C10C 118.5(3) . . ?
C8C C9C H9C 120.8 . . ?
C10C C9C H9C 120.8 . . ?
C9C C10C C11C 118.3(2) . . ?
C9C C10C C7C 119.8(2) . . ?
C11C C10C C7C 121.9(2) . . ?
C12C C11C C10C 119.0(2) . . ?
C12C C11C H11C 120.5 . . ?
C10C C11C H11C 120.5 . . ?
N2C C12C C11C 123.4(3) . . ?
N2C C12C H12C 118.3 . . ?
C11C C12C H12C 118.3 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C1D C2D C7D 123.3(5) . . ?
C1D C2D C3D 118.5(5) . . ?
C7D C2D C3D 118.1(5) . . ?
C4D C3D C2D 117.5(4) . . ?
C4D C3D H3D 121.2 . . ?
C2D C3D H3D 121.2 . . ?
C3D C4D C5D 123.8(5) . . ?
C3D C4D H4D 118.1 . . ?
C5D C4D H4D 118.1 . . ?
C6D C5D C4D 122.7(5) . . ?
C6D C5D H5D 118.7 . . ?
C4D C5D H5D 118.7 . . ?
C5D C6D C7D 115.8(5) . . ?
C5D C6D H6D 122.1 . . ?
C7D C6D H6D 122.1 . . ?
C2D C7D C6D 121.9(5) . . ?
C2D C7D H7D 119.0 . . ?
C6D C7D H7D 119.0 . . ?
N1E C1E C2E 176.4(4) . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?
C24A O10A H10A 109.5 . . ?

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
C6A C1A C2A C3A -1.9(3) . . . . ?
C6A C1A C2A C28A 178.98(19) . . . . ?
C1A C2A C3A O1A 179.86(19) . . . . ?
C28A C2A C3A O1A -1.0(3) . . . . ?
C1A C2A C3A C4A 0.3(3) . . . . ?
C28A C2A C3A C4A 179.5(2) . . . . ?
O1A C3A C4A O2A 1.9(3) . . . . ?
C2A C3A C4A O2A -178.6(2) . . . . ?
O1A C3A C4A C5A -177.6(2) . . . . ?
C2A C3A C4A C5A 2.0(3) . . . . ?
O2A C4A C5A O3A -2.5(3) . . . . ?
C3A C4A C5A O3A 177.0(2) . . . . ?
O2A C4A C5A C6A 177.8(2) . . . . ?
C3A C4A C5A C6A -2.8(3) . . . . ?
C2A C1A C6A C5A 1.1(3) . . . . ?
C2A C1A C6A C7A 178.44(19) . . . . ?
O3A C5A C6A C1A -178.5(2) . . . . ?
C4A C5A C6A C1A 1.3(3) . . . . ?
O3A C5A C6A C7A 4.2(3) . . . . ?
C4A C5A C6A C7A -176.1(2) . . . . ?
C1A C6A C7A C9A -90.4(2) . . . . ?
C5A C6A C7A C9A 86.9(2) . . . . ?
C1A C6A C7A C29A 35.6(3) . . . . ?
C5A C6A C7A C29A -147.2(2) . . . . ?
C13A C8A C9A C10A -1.9(3) . . . . ?
C13A C8A C9A C7A 179.63(19) . . . . ?
C6A C7A C9A C10A -90.7(2) . . . . ?
C29A C7A C9A C10A 142.9(2) . . . . ?
C6A C7A C9A C8A 87.7(2) . . . . ?
C29A C7A C9A C8A -38.7(3) . . . . ?
C8A C9A C10A O4A -178.63(19) . . . . ?
C7A C9A C10A O4A -0.2(3) . . . . ?
C8A C9A C10A C11A 0.6(3) . . . . ?
C7A C9A C10A C11A 179.1(2) . . . . ?
O4A C10A C11A O5A 0.6(3) . . . . ?
C9A C10A C11A O5A -178.6(2) . . . . ?
O4A C10A C11A C12A -179.8(2) . . . . ?
C9A C10A C11A C12A 1.0(4) . . . . ?
O5A C11A C12A O6A -2.3(3) . . . . ?
C10A C11A C12A O6A 178.2(2) . . . . ?
O5A C11A C12A C13A 178.2(2) . . . . ?
C10A C11A C12A C13A -1.4(4) . . . . ?
O6A C12A C13A C8A -179.4(2) . . . . ?
C11A C12A C13A C8A 0.1(3) . . . . ?
O6A C12A C13A C14A 0.3(3) . . . . ?
C11A C12A C13A C14A 179.8(2) . . . . ?
C9A C8A C13A C12A 1.6(3) . . . . ?
C9A C8A C13A C14A -178.10(19) . . . . ?
C12A C13A C14A C16A 92.7(2) . . . . ?
C8A C13A C14A C16A -87.7(2) . . . . ?
C12A C13A C14A C32A -141.3(2) . . . . ?
C8A C13A C14A C32A 38.4(3) . . . . ?
C20A C15A C16A C17A -2.0(3) . . . . ?
C20A C15A C16A C14A 178.53(19) . . . . ?
C32A C14A C16A C17A 145.8(2) . . . . ?
C13A C14A C16A C17A -87.9(2) . . . . ?
C32A C14A C16A C15A -34.7(3) . . . . ?
C13A C14A C16A C15A 91.6(2) . . . . ?
C15A C16A C17A O7A -179.00(19) . . . . ?
C14A C16A C17A O7A 0.5(3) . . . . ?
C15A C16A C17A C18A 2.3(3) . . . . ?
C14A C16A C17A C18A -178.2(2) . . . . ?
O7A C17A C18A O8A 1.4(3) . . . . ?
C16A C17A C18A O8A -179.9(2) . . . . ?
O7A C17A C18A C19A -179.6(2) . . . . ?
C16A C17A C18A C19A -1.0(3) . . . . ?
O8A C18A C19A O9A -3.1(3) . . . . ?
C17A C18A C19A O9A 178.0(2) . . . . ?
O8A C18A C19A C20A 178.1(2) . . . . ?
C17A C18A C19A C20A -0.8(3) . . . . ?
C16A C15A C20A C19A 0.3(3) . . . . ?
C16A C15A C20A C21A 177.74(18) . . . . ?
O9A C19A C20A C15A -177.6(2) . . . . ?
C18A C19A C20A C15A 1.1(3) . . . . ?
O9A C19A C20A C21A 5.0(3) . . . . ?
C18A C19A C20A C21A -176.3(2) . . . . ?
C15A C20A C21A C23A -89.6(2) . . . . ?
C19A C20A C21A C23A 87.7(2) . . . . ?
C15A C20A C21A C35A 36.8(3) . . . . ?
C19A C20A C21A C35A -145.9(2) . . . . ?
C27A C22A C23A C24A -1.1(3) . . . . ?
C27A C22A C23A C21A -178.95(19) . . . . ?
C20A C21A C23A C24A -89.1(2) . . . . ?
C35A C21A C23A C24A 145.0(2) . . . . ?
C20A C21A C23A C22A 88.7(2) . . . . ?
C35A C21A C23A C22A -37.1(3) . . . . ?
C22A C23A C24A O10A -180.0(2) . . . . ?
C21A C23A C24A O10A -2.0(3) . . . . ?
C22A C23A C24A C25A -1.3(3) . . . . ?
C21A C23A C24A C25A 176.6(2) . . . . ?
O10A C24A C25A O11A 0.7(4) . . . . ?
C23A C24A C25A O11A -177.9(2) . . . . ?
O10A C24A C25A C26A -179.1(2) . . . . ?
C23A C24A C25A C26A 2.3(4) . . . . ?
O11A C25A C26A O12A -1.3(4) . . . . ?
C24A C25A C26A O12A 178.4(2) . . . . ?
O11A C25A C26A C27A 179.3(2) . . . . ?
C24A C25A C26A C27A -1.0(4) . . . . ?
C23A C22A C27A C26A 2.4(3) . . . . ?
C23A C22A C27A C28A -178.45(19) . . . . ?
O12A C26A C27A C22A 179.4(2) . . . . ?
C25A C26A C27A C22A -1.3(3) . . . . ?
O12A C26A C27A C28A 0.2(4) . . . . ?
C25A C26A C27A C28A 179.5(2) . . . . ?
C1A C2A C28A C38A -37.1(3) . . . . ?
C3A C2A C28A C38A 143.8(2) . . . . ?
C1A C2A C28A C27A 90.2(2) . . . . ?
C3A C2A C28A C27A -88.9(2) . . . . ?
C22A C27A C28A C2A -88.6(2) . . . . ?
C26A C27A C28A C2A 90.5(2) . . . . ?
C22A C27A C28A C38A 38.2(3) . . . . ?
C26A C27A C28A C38A -142.6(2) . . . . ?
C9A C7A C29A C30A -171.63(19) . . . . ?
C6A C7A C29A C30A 63.8(3) . . . . ?
C7A C29A C30A C31A -165.8(2) . . . . ?
C16A C14A C32A C33A -175.55(18) . . . . ?
C13A C14A C32A C33A 58.9(2) . . . . ?
C14A C32A C33A C34A -172.6(2) . . . . ?
C23A C21A C35A C36A -58.9(2) . . . . ?
C20A C21A C35A C36A 176.42(18) . . . . ?
C21A C35A C36A C37A -178.1(2) . . . . ?
C2A C28A C38A C39A -171.42(19) . . . . ?
C27A C28A C38A C39A 62.5(3) . . . . ?
C28A C38A C39A C40A -174.9(2) . . . . ?
C5B N1B C1B C2B 4.3(5) . . . . ?
N1B C1B C2B C3B -2.1(5) . . . . ?
C1B C2B C3B C4B -2.0(4) . . . . ?
C1B C2B C3B C6B 178.1(3) . . . . ?
C2B C3B C4B C5B 3.7(4) . . . . ?
C6B C3B C4B C5B -176.3(3) . . . . ?
C1B N1B C5B C4B -2.4(4) . . . . ?
C3B C4B C5B N1B -1.6(4) . . . . ?
C4B C3B C6B C7B 162(2) . . . . ?
C2B C3B C6B C7B -18(3) . . . . ?
C3B C6B C7B C10B 46(7) . . . . ?
C12B N2B C8B C9B 0.0(5) . . . . ?
N2B C8B C9B C10B 0.1(5) . . . . ?
C8B C9B C10B C11B -0.4(4) . . . . ?
C8B C9B C10B C7B 179.9(3) . . . . ?
C6B C7B C10B C9B 5(5) . . . . ?
C6B C7B C10B C11B -175(5) . . . . ?
C9B C10B C11B C12B 0.6(4) . . . . ?
C7B C10B C11B C12B -179.7(3) . . . . ?
C8B N2B C12B C11B 0.2(5) . . . . ?
C10B C11B C12B N2B -0.5(5) . . . . ?
C5C N1C C1C C2C 2.0(7) . . . . ?
N1C C1C C2C C3C -1.0(7) . . . . ?
C1C C2C C3C C4C -0.8(6) . . . . ?
C1C C2C C3C C6C 179.3(4) . . . . ?
C2C C3C C4C C5C 1.6(5) . . . . ?
C6C C3C C4C C5C -178.5(3) . . . . ?
C1C N1C C5C C4C -1.1(5) . . . . ?
C3C C4C C5C N1C -0.7(5) . . . . ?
C4C C3C C6C C7C 152(7) . . . . ?
C2C C3C C6C C7C -28(8) . . . . ?
C3C C6C C7C C10C 24(16) . . . . ?
C12C N2C C8C C9C 1.1(5) . . . . ?
N2C C8C C9C C10C -2.3(5) . . . . ?
C8C C9C C10C C11C 1.9(4) . . . . ?
C8C C9C C10C C7C -176.6(3) . . . . ?
C6C C7C C10C C9C 45(10) . . . . ?
C6C C7C C10C C11C -133(10) . . . . ?
C9C C10C C11C C12C -0.5(4) . . . . ?
C7C C10C C11C C12C 178.0(3) . . . . ?
C8C N2C C12C C11C 0.4(4) . . . . ?
C10C C11C C12C N2C -0.7(4) . . . . ?
C1D C2D C3D C4D 174.4(5) . . . . ?
C7D C2D C3D C4D -3.6(6) . . . . ?
C2D C3D C4D C5D 0.0(7) . . . . ?
C3D C4D C5D C6D 1.6(9) . . . . ?
C4D C5D C6D C7D 0.4(9) . . . . ?
C1D C2D C7D C6D -172.2(6) . . . . ?
C3D C2D C7D C6D 5.7(7) . . . . ?
C5D C6D C7D C2D -4.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_rsp259a3
_database_code_depnum_ccdc_archive 'CCDC 1030568'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"C-methylpyrogallol[4]arene, 4,4'-bipyridine, Acetonitrile"
_chemical_name_common            'PgC1, bpy, MeCN'
_chemical_formula_moiety         'C8H8O3, C10H8N2, 1.75C, 0.5N'
_chemical_formula_sum            'C79 H64 N10 O12'
_chemical_melting_point          ?

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless

_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1345.40

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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n c c'
_symmetry_int_tables_number      130
_chemical_absolute_configuration ?

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

_cell_length_a                   21.6686(8)
_cell_length_b                   21.6686(8)
_cell_length_c                   15.3857(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7224.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      64.97
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            60077
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         65.51
_reflns_number_total             3085
_reflns_number_gt                2770
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1363P)²+8.6309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3085
_refine_ls_number_parameters     232
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.2180
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.214
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1E N 0.1735(11) -0.2418(10) 0.3784(15) 0.108(7) Uiso 0.25 1 d PD . .
C2E C 0.2362(10) -0.1441(10) 0.3976(15) 0.079(6) Uiso 0.25 1 d PD . .
O1A O 0.37400(9) 0.05869(10) 0.39074(14) 0.0299(5) Uani 1 1 d . . .
H1A H 0.3686 0.0360 0.4344 0.036 Uiso 1 1 calc R . .
C1A C 0.25769(12) 0.13095(12) 0.25328(18) 0.0213(6) Uani 1 1 d . . .
H1 H 0.2557 0.1590 0.2059 0.026 Uiso 1 1 calc R . .
O2A O 0.26994(10) 0.01003(12) 0.45857(17) 0.0450(7) Uani 1 1 d . . .
H2A H 0.2374 0.0092 0.4882 0.054 Uiso 1 1 calc R . .
C2A C 0.31526(13) 0.11522(12) 0.28581(18) 0.0222(6) Uani 1 1 d . . .
O3A O 0.15535(10) 0.04141(11) 0.39732(16) 0.0378(6) Uani 1 1 d . . .
H3A H 0.1243 0.0640 0.3895 0.045 Uiso 1 1 calc R . .
C3A C 0.31750(13) 0.07508(13) 0.35650(19) 0.0259(7) Uani 1 1 d . . .
C4A C 0.26330(14) 0.05111(14) 0.3916(2) 0.0310(7) Uani 1 1 d . . .
C5A C 0.20627(13) 0.06775(14) 0.3575(2) 0.0289(7) Uani 1 1 d . . .
C6A C 0.39234(12) 0.20268(13) 0.28671(19) 0.0236(6) Uani 1 1 d . . .
C7A C 0.37483(12) 0.14058(12) 0.24652(19) 0.0239(6) Uani 1 1 d . . .
H7A H 0.4085 0.1108 0.2610 0.029 Uiso 1 1 calc R . .
C8A C 0.37088(14) 0.14428(14) 0.14675(19) 0.0279(7) Uani 1 1 d . . .
H8A1 H 0.3645 0.1028 0.1229 0.042 Uiso 1 1 calc R . .
H8A2 H 0.4094 0.1615 0.1237 0.042 Uiso 1 1 calc R . .
H8A3 H 0.3362 0.1709 0.1301 0.042 Uiso 1 1 calc R . .
N1B N 0.39531(12) -0.00428(12) 0.54207(17) 0.0339(7) Uani 1 1 d . . .
C1B C 0.44890(15) 0.01431(15) 0.5766(2) 0.0344(8) Uani 1 1 d . . .
H1B H 0.4735 0.0423 0.5442 0.041 Uiso 1 1 calc R . .
C2B C 0.47043(15) -0.00483(15) 0.6564(2) 0.0343(8) Uani 1 1 d . . .
H2B H 0.5094 0.0090 0.6771 0.041 Uiso 1 1 calc R . .
C3B C 0.43480(14) -0.04450(14) 0.7066(2) 0.0316(7) Uani 1 1 d . . .
C4B C 0.37842(15) -0.06338(16) 0.6716(2) 0.0358(8) Uani 1 1 d . . .
H4B H 0.3522 -0.0903 0.7035 0.043 Uiso 1 1 calc R . .
C5B C 0.36103(16) -0.04277(15) 0.5904(2) 0.0355(8) Uani 1 1 d . . .
H5B H 0.3227 -0.0566 0.5674 0.043 Uiso 1 1 calc R . .
N1C N 0.18924(13) -0.02595(12) 0.58572(18) 0.0355(7) Uani 1 1 d . . .
C1C C 0.20563(15) -0.02240(14) 0.6692(2) 0.0349(8) Uani 1 1 d . . .
H1C H 0.2396 0.0032 0.6840 0.042 Uiso 1 1 calc R . .
C2C C 0.17599(15) -0.05376(14) 0.7350(2) 0.0340(7) Uani 1 1 d . . .
H2C H 0.1898 -0.0497 0.7934 0.041 Uiso 1 1 calc R . .
C3C C 0.12555(14) -0.09164(14) 0.7157(2) 0.0315(7) Uani 1 1 d . . .
C4C C 0.10792(16) -0.09457(16) 0.6286(2) 0.0380(8) Uani 1 1 d . . .
H4C H 0.0737 -0.1191 0.6115 0.046 Uiso 1 1 calc R . .
C5C C 0.14077(16) -0.06140(17) 0.5673(2) 0.0397(8) Uani 1 1 d . . .
H5C H 0.1280 -0.0641 0.5083 0.048 Uiso 1 1 calc R . .
C1E C 0.208(2) -0.2015(16) 0.379(4) 0.23(3) Uiso 0.25 1 d PD . .
N1D N 0.2500 0.2500 0.5953(2) 0.0175(9) Uiso 1 4 d SD . .
C1D C 0.2500 0.2500 0.5182(3) 0.0289(12) Uiso 1 4 d SD . .
C2D C 0.1954(3) 0.2600(5) 0.4642(5) 0.140(3) Uiso 1 1 d D . .


_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
N1E C1E 1.146(6) . ?
C2E C1E 1.415(6) . ?
O1A C3A 1.379(3) . ?
O1A H1A 0.8400 . ?
C1A C2A 1.387(4) . ?
C1A C6A 1.393(4) 4 ?
C1A H1 0.9500 . ?
O2A C4A 1.370(4) . ?
O2A H2A 0.8400 . ?
C2A C3A 1.393(4) . ?
C2A C7A 1.528(4) . ?
O3A C5A 1.385(3) . ?
O3A H3A 0.8400 . ?
C3A C4A 1.393(4) . ?
C4A C5A 1.390(4) . ?
C5A C6A 1.393(4) 4 ?
C6A C1A 1.393(4) 2 ?
C6A C5A 1.393(4) 2 ?
C6A C7A 1.529(4) . ?
C7A C8A 1.540(4) . ?
C7A H7A 1.0000 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
N1B C1B 1.339(5) . ?
N1B C5B 1.341(4) . ?
C1B C2B 1.378(5) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.389(5) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.396(5) . ?
C3B C3B 1.478(6) 7_546 ?
C4B C5B 1.380(5) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
N1C C5C 1.332(4) . ?
N1C C1C 1.334(5) . ?
C1C C2C 1.379(4) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.399(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.395(5) . ?
C3C C3C 1.481(6) 8_556 ?
C4C C5C 1.383(5) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
N1D C1D 1.186(4) . ?
C1D C2D 1.463(5) 2 ?
C1D C2D 1.463(5) 4 ?
C1D C2D 1.463(5) 3 ?
C1D C2D 1.463(5) . ?
C2D C2D 1.702(10) 2 ?
C2D C2D 1.702(10) 4 ?

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
C3A O1A H1A 109.5 . . ?
C2A C1A C6A 123.2(3) . 4 ?
C2A C1A H1 118.4 . . ?
C6A C1A H1 118.4 4 . ?
C4A O2A H2A 109.5 . . ?
C1A C2A C3A 117.8(2) . . ?
C1A C2A C7A 121.9(2) . . ?
C3A C2A C7A 120.3(2) . . ?
C5A O3A H3A 109.5 . . ?
O1A C3A C4A 120.3(3) . . ?
O1A C3A C2A 119.3(2) . . ?
C4A C3A C2A 120.4(3) . . ?
O2A C4A C5A 123.1(3) . . ?
O2A C4A C3A 116.4(3) . . ?
C5A C4A C3A 120.5(3) . . ?
O3A C5A C4A 115.8(3) . . ?
O3A C5A C6A 123.9(3) . 4 ?
C4A C5A C6A 120.4(3) . 4 ?
C1A C6A C5A 117.8(3) 2 2 ?
C1A C6A C7A 120.9(3) 2 . ?
C5A C6A C7A 121.3(2) 2 . ?
C2A C7A C6A 111.5(2) . . ?
C2A C7A C8A 111.5(2) . . ?
C6A C7A C8A 111.8(2) . . ?
C2A C7A H7A 107.3 . . ?
C6A C7A H7A 107.3 . . ?
C8A C7A H7A 107.3 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C1B N1B C5B 116.6(3) . . ?
N1B C1B C2B 123.8(3) . . ?
N1B C1B H1B 118.1 . . ?
C2B C1B H1B 118.1 . . ?
C1B C2B C3B 119.6(3) . . ?
C1B C2B H2B 120.2 . . ?
C3B C2B H2B 120.2 . . ?
C2B C3B C4B 116.9(3) . . ?
C2B C3B C3B 121.4(2) . 7_546 ?
C4B C3B C3B 121.7(2) . 7_546 ?
C5B C4B C3B 119.6(3) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
N1B C5B C4B 123.5(3) . . ?
N1B C5B H5B 118.3 . . ?
C4B C5B H5B 118.3 . . ?
C5C N1C C1C 116.6(3) . . ?
N1C C1C C2C 123.7(3) . . ?
N1C C1C H1C 118.2 . . ?
C2C C1C H1C 118.2 . . ?
C1C C2C C3C 119.8(3) . . ?
C1C C2C H2C 120.1 . . ?
C3C C2C H2C 120.1 . . ?
C4C C3C C2C 116.4(3) . . ?
C4C C3C C3C 121.7(3) . 8_556 ?
C2C C3C C3C 121.8(4) . 8_556 ?
C5C C4C C3C 119.4(3) . . ?
C5C C4C H4C 120.3 . . ?
C3C C4C H4C 120.3 . . ?
N1C C5C C4C 124.1(3) . . ?
N1C C5C H5C 118.0 . . ?
C4C C5C H5C 118.0 . . ?
N1E C1E C2E 162(3) . . ?
N1D C1D C2D 124.6(4) . 2 ?
N1D C1D C2D 124.6(4) . 4 ?
C2D C1D C2D 110.7(8) 2 4 ?
N1D C1D C2D 124.6(4) . 3 ?
C2D C1D C2D 71.1(4) 2 3 ?
C2D C1D C2D 71.1(4) 4 3 ?
N1D C1D C2D 124.6(4) . . ?
C2D C1D C2D 71.1(4) 2 . ?
C2D C1D C2D 71.1(4) 4 . ?
C2D C1D C2D 110.7(8) 3 . ?
C1D C2D C2D 54.42(19) . 2 ?
C1D C2D C2D 54.42(19) . 4 ?
C2D C2D C2D 89.997(2) 2 4 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A -1.3(4) 4 . . . ?
C6A C1A C2A C7A 178.8(3) 4 . . . ?
C1A C2A C3A O1A -179.7(2) . . . . ?
C7A C2A C3A O1A 0.2(4) . . . . ?
C1A C2A C3A C4A 1.1(4) . . . . ?
C7A C2A C3A C4A -179.0(3) . . . . ?
O1A C3A C4A O2A -1.8(4) . . . . ?
C2A C3A C4A O2A 177.3(3) . . . . ?
O1A C3A C4A C5A 179.7(3) . . . . ?
C2A C3A C4A C5A -1.2(5) . . . . ?
O2A C4A C5A O3A 1.8(5) . . . . ?
C3A C4A C5A O3A -179.8(3) . . . . ?
O2A C4A C5A C6A -177.1(3) . . . 4 ?
C3A C4A C5A C6A 1.3(5) . . . 4 ?
C1A C2A C7A C6A 87.0(3) . . . . ?
C3A C2A C7A C6A -92.9(3) . . . . ?
C1A C2A C7A C8A -38.7(3) . . . . ?
C3A C2A C7A C8A 141.4(3) . . . . ?
C1A C6A C7A C2A -87.1(3) 2 . . . ?
C5A C6A C7A C2A 93.2(3) 2 . . . ?
C1A C6A C7A C8A 38.5(3) 2 . . . ?
C5A C6A C7A C8A -141.2(3) 2 . . . ?
C5B N1B C1B C2B 1.4(5) . . . . ?
N1B C1B C2B C3B -1.7(5) . . . . ?
C1B C2B C3B C4B 0.7(4) . . . . ?
C1B C2B C3B C3B -178.8(3) . . . 7_546 ?
C2B C3B C4B C5B 0.5(5) . . . . ?
C3B C3B C4B C5B 179.9(3) 7_546 . . . ?
C1B N1B C5B C4B -0.2(5) . . . . ?
C3B C4B C5B N1B -0.8(5) . . . . ?
C5C N1C C1C C2C 1.1(5) . . . . ?
N1C C1C C2C C3C -0.3(5) . . . . ?
C1C C2C C3C C4C -0.6(5) . . . . ?
C1C C2C C3C C3C -179.1(2) . . . 8_556 ?
C2C C3C C4C C5C 0.8(5) . . . . ?
C3C C3C C4C C5C 179.2(3) 8_556 . . . ?
C1C N1C C5C C4C -0.9(5) . . . . ?
C3C C4C C5C N1C 0.0(6) . . . . ?
N1D C1D C2D C2D -119.6(2) . . . 2 ?
C2D C1D C2D C2D 120.8(5) 4 . . 2 ?
C2D C1D C2D C2D 60.4(2) 3 . . 2 ?
N1D C1D C2D C2D 119.6(2) . . . 4 ?
C2D C1D C2D C2D -120.8(5) 2 . . 4 ?
C2D C1D C2D C2D -60.4(2) 3 . . 4 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        65.51
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_RSP272b2
_database_code_depnum_ccdc_archive 'CCDC 1030569'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'c-pyrogallol[4]arene, 1,2-Bis(4-pyridyl)acetylene, Acetone, acetonitrile'
_chemical_name_common            'PgC3, bpa, Acetone, MeCN'
_chemical_formula_moiety         'C32 H32 O12, 4(C12 H8 N2), C2 H3 N, C3 H6 O'
_chemical_formula_sum            'C85 H73 N9 O13'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1428.52

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'

_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                   20.8301(9)
_cell_length_b                   12.6507(6)
_cell_length_c                   29.0453(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.332(2)
_cell_angle_gamma                90
_cell_volume                     7306.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9044
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      72.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.723
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   
;
 Data were corrected for decay and absorption using the program TWINABS
 (Bruker (2001). TWINABS. Bruker AXS, Inc, Madison, Wisconsin, USA)
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec micro-focus Cu tube'

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85877
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.188
_diffrn_reflns_theta_max         72.274
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6722
_reflns_number_gt                6225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data crystal was a two component twin. Orientation matrices
 were determined using Cell_Now.  Data was processed with SAINT
 and TWINABS.  All refinements were carried out using the HKLF4
 format data.

 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       'APEX2 (Bruker AXS, 2008)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_refine_special_details          
;
 Disorder in one 1,2-Bis(4-pyridyl)acetylene moiety was modelled
 in two orientations and restrained to reasonable geometry.
 One C atom of the lesser occupancy part was refined with
 isotropic thermal parameter due to its proximity to the
 equvalent C in the higher occupacy part. The CH3CN is disordered
 about a 2-fold axis and the H atoms were omitted from the model
 but included in the sum formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+13.9420P] 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         6722
_refine_ls_number_parameters     551
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_f)ctor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.103
_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
O1A O 0.29610(7) 0.02252(10) 0.27283(5) 0.0235(3) Uani 1 1 d . . . . .
H1A H 0.3135 -0.0015 0.3007 0.028 Uiso 1 1 calc R U . . .
C1A C 0.37003(9) -0.17789(14) 0.21182(6) 0.0180(4) Uani 1 1 d . . . . .
H2 H 0.3892 -0.2466 0.2168 0.022 Uiso 1 1 calc R U . . .
O2A O 0.28973(7) 0.12287(10) 0.18967(5) 0.0239(3) Uani 1 1 d . . . . .
H2A H 0.3067 0.1607 0.2140 0.029 Uiso 1 1 calc R U . . .
C2A C 0.34933(9) -0.13174(14) 0.24871(6) 0.0184(4) Uani 1 1 d . . . . .
O3A O 0.32891(7) 0.02542(10) 0.11885(5) 0.0251(3) Uani 1 1 d . . . . .
H3A H 0.3189 0.0890 0.1215 0.030 Uiso 1 1 calc R U . . .
C3A C 0.32160(9) -0.03020(14) 0.24097(7) 0.0188(4) Uani 1 1 d . . . . .
O4A O 0.41250(7) -0.00936(11) 0.06466(5) 0.0245(3) Uani 1 1 d . . . . .
H4A H 0.3818 0.0038 0.0771 0.029 Uiso 1 1 calc R U . . .
C4A C 0.31598(9) 0.02299(14) 0.19789(7) 0.0192(4) Uani 1 1 d . . . . .
O5A O 0.54066(7) 0.05271(11) 0.06920(5) 0.0286(3) Uani 1 1 d . . . . .
H5A H 0.5036 0.0749 0.0513 0.034 Uiso 1 1 calc R U . . .
C5A C 0.33641(9) -0.02595(14) 0.16180(6) 0.0192(4) Uani 1 1 d . . . . .
O6A O 0.64986(7) -0.03379(11) 0.13348(5) 0.0234(3) Uani 1 1 d . . . . .
H6A H 0.6470 0.0204 0.1163 0.028 Uiso 1 1 calc R U . . .
C6A C 0.36376(9) -0.12770(14) 0.16810(6) 0.0180(4) Uani 1 1 d . . . . .
C7A C 0.38806(9) -0.17702(14) 0.12833(6) 0.0194(4) Uani 1 1 d . . . . .
H7A H 0.3563 -0.1536 0.0969 0.023 Uiso 1 1 calc R U . . .
C8A C 0.51526(9) -0.17612(14) 0.16325(6) 0.0186(4) Uani 1 1 d . . . . .
H8A H 0.5103 -0.2283 0.1854 0.022 Uiso 1 1 calc R U . . .
C9A C 0.45754(10) -0.13573(14) 0.12996(6) 0.0190(4) Uani 1 1 d . . . . .
C10A C 0.46576(10) -0.05677(15) 0.09848(6) 0.0205(4) Uani 1 1 d . . . . .
C11A C 0.52952(10) -0.02304(14) 0.09942(7) 0.0213(4) Uani 1 1 d . . . . .
C12A C 0.58626(10) -0.06625(14) 0.13250(7) 0.0200(4) Uani 1 1 d . . . . .
C13A C 0.57965(9) -0.14329(14) 0.16530(6) 0.0188(4) Uani 1 1 d . . . . .
C14A C 0.64170(9) -0.18678(14) 0.20307(6) 0.0192(4) Uani 1 1 d . . . . .
H14A H 0.6816 -0.1682 0.1923 0.023 Uiso 1 1 calc R U . . .
C15A C 0.38665(10) -0.29850(15) 0.12851(7) 0.0232(4) Uani 1 1 d . . . . .
H15A H 0.4166 -0.3247 0.1592 0.035 Uiso 1 1 calc R U . . .
H15B H 0.4018 -0.3254 0.1018 0.035 Uiso 1 1 calc R U . . .
H15C H 0.3407 -0.3229 0.1247 0.035 Uiso 1 1 calc R U . . .
C16A C 0.64012(10) -0.30758(14) 0.20683(7) 0.0224(4) Uani 1 1 d . . . . .
H16A H 0.6800 -0.3318 0.2321 0.034 Uiso 1 1 calc R U . . .
H16B H 0.6398 -0.3390 0.1759 0.034 Uiso 1 1 calc R U . . .
H16C H 0.5996 -0.3292 0.2149 0.034 Uiso 1 1 calc R U . . .
N1B N 0.34814(9) 0.24753(14) 0.27041(6) 0.0295(4) Uani 1 1 d . . . . .
C1B C 0.39818(12) 0.22229(17) 0.31000(8) 0.0312(5) Uani 1 1 d . . . . .
H1B H 0.4162 0.1528 0.3124 0.037 Uiso 1 1 calc R U . . .
N2B N 0.46482(10) 0.80601(15) 0.50467(7) 0.0352(4) Uani 1 1 d . . . . .
C2B C 0.42502(12) 0.29209(17) 0.34752(8) 0.0322(5) Uani 1 1 d . . . . .
H2B H 0.4614 0.2714 0.3745 0.039 Uiso 1 1 calc R U . . .
C3B C 0.39767(11) 0.39326(16) 0.34504(8) 0.0283(4) Uani 1 1 d . . . . .
C4B C 0.34504(11) 0.41930(17) 0.30431(8) 0.0300(5) Uani 1 1 d . . . . .
H4B H 0.3244 0.4870 0.3014 0.036 Uiso 1 1 calc R U . . .
C5B C 0.32335(11) 0.34497(17) 0.26822(8) 0.0300(5) Uani 1 1 d . . . . .
H5B H 0.2886 0.3646 0.2401 0.036 Uiso 1 1 calc R U . . .
C6B C 0.41980(11) 0.47056(17) 0.38264(8) 0.0305(5) Uani 1 1 d . . . . .
C7B C 0.43293(12) 0.54192(17) 0.41111(8) 0.0319(5) Uani 1 1 d . . . . .
C8B C 0.50919(12) 0.72617(19) 0.51237(8) 0.0361(5) Uani 1 1 d . . . . .
H8B H 0.5478 0.7300 0.5398 0.043 Uiso 1 1 calc R U . . .
C9B C 0.50193(12) 0.63864(18) 0.48274(9) 0.0355(5) Uani 1 1 d . . . . .
H9B H 0.5353 0.5849 0.4893 0.043 Uiso 1 1 calc R U . . .
C10B C 0.44466(12) 0.63095(17) 0.44311(8) 0.0308(5) Uani 1 1 d . . . . .
C11B C 0.39928(13) 0.71426(18) 0.43469(8) 0.0358(5) Uani 1 1 d . . . . .
H11B H 0.3601 0.7129 0.4076 0.043 Uiso 1 1 calc R U . . .
C12B C 0.41167(13) 0.79923(18) 0.46609(8) 0.0367(5) Uani 1 1 d . . . . .
H12B H 0.3803 0.8558 0.4596 0.044 Uiso 1 1 calc R U . . .
N1C N 0.31998(8) 0.86218(13) -0.08591(6) 0.0244(4) Uani 1 1 d D . . . .
C1C C 0.33793(12) 0.86455(17) -0.03778(7) 0.0302(5) Uani 1 1 d D . . . .
H1C H 0.3543 0.9291 -0.0219 0.036 Uiso 1 1 calc R U . . .
C2C C 0.33393(12) 0.77768(18) -0.00990(8) 0.0331(5) Uani 1 1 d D . . . .
H2C H 0.3468 0.7832 0.0243 0.040 Uiso 1 1 calc R U . . .
C3C C 0.31087(10) 0.68240(16) -0.03241(8) 0.0276(4) Uani 1 1 d D . . . .
C4C C 0.29197(10) 0.67923(16) -0.08272(8) 0.0276(4) Uani 1 1 d D . . . .
H4C H 0.2760 0.6156 -0.0996 0.033 Uiso 1 1 calc R U . . .
C5C C 0.29699(10) 0.77085(16) -0.10747(7) 0.0255(4) Uani 1 1 d D . . . .
H5C H 0.2833 0.7685 -0.1417 0.031 Uiso 1 1 calc R U . . .
C6C C 0.30837(13) 0.58970(19) -0.00451(9) 0.0378(5) Uani 1 1 d . . . . .
C7C C 0.30803(17) 0.5141(2) 0.01994(11) 0.0539(8) Uani 1 1 d . . . . .
N2C N 0.2925(3) 0.2220(3) 0.08886(16) 0.0340(11) Uani 0.480(4) 1 d D . P A 1
C9C C 0.2946(4) 0.3152(7) 0.1106(3) 0.069(5) Uani 0.480(4) 1 d D . P A 1
H9C H 0.2952 0.3163 0.1434 0.083 Uiso 0.480(4) 1 calc R U P A 1
C10C C 0.2958(4) 0.4104(8) 0.0875(3) 0.069(5) Uani 0.480(4) 1 d D . P A 1
H10C H 0.2977 0.4752 0.1044 0.083 Uiso 0.480(4) 1 calc R U P A 1
C8C C 0.2943(3) 0.4101(5) 0.0392(2) 0.0312(13) Uani 0.480(4) 1 d D . P A 1
C11C C 0.2912(3) 0.3130(4) 0.01713(18) 0.0488(16) Uani 0.480(4) 1 d D . P A 1
H11C H 0.2896 0.3084 -0.0158 0.059 Uiso 0.480(4) 1 calc R U P A 1
C12C C 0.2904(3) 0.2226(4) 0.04339(17) 0.0487(16) Uani 0.480(4) 1 d D . P A 1
H12C H 0.2881 0.1565 0.0275 0.058 Uiso 0.480(4) 1 calc R U P A 1
N1D N 0.4521(3) 0.1835(5) 0.1960(3) 0.085(2) Uani 0.5 1 d . . P . .
C1D C 0.4724(3) 0.1118(4) 0.2207(2) 0.0479(13) Uani 0.5 1 d . . P . .
C2D C 0.5000 0.0238(3) 0.2500 0.0383(7) Uani 1 2 d S T P . .
O1E O 0.5000 -0.4006(2) 0.2500 0.0621(8) Uani 1 2 d S T P . .
C1E C 0.5000 -0.4915(3) 0.2500 0.0744(17) Uani 1 2 d S T P . .
N2 N 0.3283(2) 0.2387(3) 0.10542(15) 0.0347(11) Uani 0.520(4) 1 d D . P A 2
C9 C 0.2857(3) 0.3169(6) 0.1093(3) 0.0311(19) Uiso 0.520(4) 1 d D . P A 2
H9 H 0.2580 0.3065 0.1296 0.037 Uiso 0.520(4) 1 calc R U P A 2
C10 C 0.2814(3) 0.4113(6) 0.0846(2) 0.0274(17) Uani 0.520(4) 1 d D . P A 2
H10 H 0.2508 0.4645 0.0877 0.033 Uiso 0.520(4) 1 calc R U P A 2
C8 C 0.3224(3) 0.4277(4) 0.05501(18) 0.0291(12) Uani 0.520(4) 1 d D . P A 2
C11 C 0.3663(2) 0.3485(3) 0.05192(16) 0.0400(12) Uani 0.520(4) 1 d D . P A 2
H11 H 0.3953 0.3572 0.0324 0.048 Uiso 0.520(4) 1 calc R U P A 2
C12 C 0.3675(2) 0.2557(3) 0.07767(17) 0.0431(13) Uani 0.520(4) 1 d D . P A 2
H12 H 0.3981 0.2017 0.0753 0.052 Uiso 0.520(4) 1 calc R U P A 2
C2E C 0.4485(4) -0.5566(5) 0.2108(3) 0.176(4) Uani 1 1 d . . . . .
H2E1 H 0.4570 -0.6322 0.2173 0.263 Uiso 1 1 calc R U . . .
H2E2 H 0.4029 -0.5395 0.2114 0.263 Uiso 1 1 calc R U . . .
H2E3 H 0.4531 -0.5395 0.1791 0.263 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
O1A C3A 1.370(2) . ?
O1A H1A 0.8400 . ?
C1A C6A 1.391(3) . ?
C1A C2A 1.396(3) . ?
C1A H2 0.9500 . ?
O2A C4A 1.369(2) . ?
O2A H2A 0.8400 . ?
C2A C3A 1.399(3) . ?
C2A C14A 1.525(2) 2_655 ?
O3A C5A 1.374(2) . ?
O3A H3A 0.8400 . ?
C3A C4A 1.395(3) . ?
O4A C10A 1.381(2) . ?
O4A H4A 0.8400 . ?
C4A C5A 1.389(3) . ?
O5A C11A 1.365(2) . ?
O5A H5A 0.8400 . ?
C5A C6A 1.397(3) . ?
O6A C12A 1.379(2) . ?
O6A H6A 0.8400 . ?
C6A C7A 1.526(2) . ?
C7A C9A 1.526(3) . ?
C7A C15A 1.537(2) . ?
C7A H7A 1.0000 . ?
C8A C13A 1.388(3) . ?
C8A C9A 1.396(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.399(3) . ?
C10A C11A 1.388(3) . ?
C11A C12A 1.394(3) . ?
C12A C13A 1.398(3) . ?
C13A C14A 1.527(3) . ?
C14A C2A 1.525(2) 2_655 ?
C14A C16A 1.533(2) . ?
C14A H14A 1.0000 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
N1B C5B 1.331(3) . ?
N1B C1B 1.340(3) . ?
C1B C2B 1.385(3) . ?
C1B H1B 0.9500 . ?
N2B C12B 1.323(3) . ?
N2B C8B 1.342(3) . ?
C2B C3B 1.394(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.392(3) . ?
C3B C6B 1.436(3) . ?
C4B C5B 1.380(3) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.199(3) . ?
C7B C10B 1.434(3) . ?
C8B C9B 1.383(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.392(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.388(3) . ?
C11B C12B 1.383(3) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
N1C C5C 1.333(3) . ?
N1C C1C 1.336(3) . ?
C1C C2C 1.382(3) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.387(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.396(3) . ?
C3C C6C 1.435(3) . ?
C4C C5C 1.384(3) . ?
C4C H4C 0.9500 . ?
C5C H5C 0.9500 . ?
C6C C7C 1.193(3) . ?
C7C C8 1.463(6) . ?
C7C C8C 1.489(6) . ?
N2C C12C 1.308(6) . ?
N2C C9C 1.332(9) . ?
C9C C10C 1.381(10) . ?
C9C H9C 0.9500 . ?
C10C C8C 1.395(10) . ?
C10C H10C 0.9500 . ?
C8C C11C 1.378(7) . ?
C11C C12C 1.377(6) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
N1D C1D 1.156(8) . ?
C1D C2D 1.415(6) . ?
C1D C1D 1.746(12) 2_655 ?
C2D C1D 1.415(6) 2_655 ?
O1E C1E 1.149(5) . ?
C1E C2E 1.548(7) 2_655 ?
C1E C2E 1.548(7) . ?
N2 C12 1.326(6) . ?
N2 C9 1.356(8) . ?
C9 C10 1.382(9) . ?
C9 H9 0.9500 . ?
C10 C8 1.397(8) . ?
C10 H10 0.9500 . ?
C8 C11 1.377(7) . ?
C11 C12 1.388(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 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
C3A O1A H1A 109.5 . . ?
C6A C1A C2A 122.91(17) . . ?
C6A C1A H2 118.5 . . ?
C2A C1A H2 118.5 . . ?
C4A O2A H2A 109.5 . . ?
C1A C2A C3A 117.88(16) . . ?
C1A C2A C14A 122.17(16) . 2_655 ?
C3A C2A C14A 119.92(16) . 2_655 ?
C5A O3A H3A 109.5 . . ?
O1A C3A C4A 115.18(16) . . ?
O1A C3A C2A 124.27(16) . . ?
C4A C3A C2A 120.51(17) . . ?
C10A O4A H4A 109.5 . . ?
O2A C4A C5A 118.43(16) . . ?
O2A C4A C3A 121.61(16) . . ?
C5A C4A C3A 119.96(17) . . ?
C11A O5A H5A 109.5 . . ?
O3A C5A C4A 119.80(16) . . ?
O3A C5A C6A 119.11(16) . . ?
C4A C5A C6A 121.09(17) . . ?
C12A O6A H6A 109.5 . . ?
C1A C6A C5A 117.64(16) . . ?
C1A C6A C7A 122.85(16) . . ?
C5A C6A C7A 119.45(16) . . ?
C6A C7A C9A 111.21(14) . . ?
C6A C7A C15A 113.28(15) . . ?
C9A C7A C15A 111.16(15) . . ?
C6A C7A H7A 106.9 . . ?
C9A C7A H7A 106.9 . . ?
C15A C7A H7A 106.9 . . ?
C13A C8A C9A 122.82(17) . . ?
C13A C8A H8A 118.6 . . ?
C9A C8A H8A 118.6 . . ?
C8A C9A C10A 117.79(17) . . ?
C8A C9A C7A 120.62(16) . . ?
C10A C9A C7A 121.59(16) . . ?
O4A C10A C11A 116.22(16) . . ?
O4A C10A C9A 123.12(17) . . ?
C11A C10A C9A 120.65(17) . . ?
O5A C11A C10A 123.25(17) . . ?
O5A C11A C12A 116.55(17) . . ?
C10A C11A C12A 120.20(17) . . ?
O6A C12A C11A 120.63(16) . . ?
O6A C12A C13A 118.84(16) . . ?
C11A C12A C13A 120.53(17) . . ?
C8A C13A C12A 117.98(17) . . ?
C8A C13A C14A 121.55(16) . . ?
C12A C13A C14A 120.44(16) . . ?
C2A C14A C13A 109.95(14) 2_655 . ?
C2A C14A C16A 112.90(15) 2_655 . ?
C13A C14A C16A 112.26(15) . . ?
C2A C14A H14A 107.1 2_655 . ?
C13A C14A H14A 107.1 . . ?
C16A C14A H14A 107.1 . . ?
C7A C15A H15A 109.5 . . ?
C7A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C7A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C5B N1B C1B 116.95(18) . . ?
N1B C1B C2B 123.5(2) . . ?
N1B C1B H1B 118.3 . . ?
C2B C1B H1B 118.3 . . ?
C12B N2B C8B 116.97(19) . . ?
C1B C2B C3B 118.8(2) . . ?
C1B C2B H2B 120.6 . . ?
C3B C2B H2B 120.6 . . ?
C4B C3B C2B 117.87(19) . . ?
C4B C3B C6B 118.59(19) . . ?
C2B C3B C6B 123.5(2) . . ?
C5B C4B C3B 118.8(2) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
N1B C5B C4B 124.1(2) . . ?
N1B C5B H5B 118.0 . . ?
C4B C5B H5B 118.0 . . ?
C7B C6B C3B 173.0(2) . . ?
C6B C7B C10B 176.1(3) . . ?
N2B C8B C9B 123.8(2) . . ?
N2B C8B H8B 118.1 . . ?
C9B C8B H8B 118.1 . . ?
C8B C9B C10B 118.6(2) . . ?
C8B C9B H9B 120.7 . . ?
C10B C9B H9B 120.7 . . ?
C11B C10B C9B 117.6(2) . . ?
C11B C10B C7B 120.4(2) . . ?
C9B C10B C7B 121.9(2) . . ?
C12B C11B C10B 119.4(2) . . ?
C12B C11B H11B 120.3 . . ?
C10B C11B H11B 120.3 . . ?
N2B C12B C11B 123.6(2) . . ?
N2B C12B H12B 118.2 . . ?
C11B C12B H12B 118.2 . . ?
C5C N1C C1C 117.42(17) . . ?
N1C C1C C2C 123.3(2) . . ?
N1C C1C H1C 118.4 . . ?
C2C C1C H1C 118.4 . . ?
C1C C2C C3C 119.19(19) . . ?
C1C C2C H2C 120.4 . . ?
C3C C2C H2C 120.4 . . ?
C2C C3C C4C 117.93(18) . . ?
C2C C3C C6C 120.6(2) . . ?
C4C C3C C6C 121.4(2) . . ?
C5C C4C C3C 118.57(19) . . ?
C5C C4C H4C 120.7 . . ?
C3C C4C H4C 120.7 . . ?
N1C C5C C4C 123.63(18) . . ?
N1C C5C H5C 118.2 . . ?
C4C C5C H5C 118.2 . . ?
C7C C6C C3C 177.8(3) . . ?
C6C C7C C8 167.8(4) . . ?
C6C C7C C8C 165.3(4) . . ?
C12C N2C C9C 117.3(6) . . ?
N2C C9C C10C 123.0(7) . . ?
N2C C9C H9C 118.5 . . ?
C10C C9C H9C 118.5 . . ?
C9C C10C C8C 119.2(7) . . ?
C9C C10C H10C 120.4 . . ?
C8C C10C H10C 120.4 . . ?
C11C C8C C10C 117.0(6) . . ?
C11C C8C C7C 126.9(5) . . ?
C10C C8C C7C 115.2(6) . . ?
C12C C11C C8C 119.3(5) . . ?
C12C C11C H11C 120.3 . . ?
C8C C11C H11C 120.3 . . ?
N2C C12C C11C 124.2(5) . . ?
N2C C12C H12C 117.9 . . ?
C11C C12C H12C 117.9 . . ?
N1D C1D C2D 177.0(6) . . ?
N1D C1D C1D 128.2(5) . 2_655 ?
C2D C1D C1D 51.9(3) . 2_655 ?
C1D C2D C1D 76.2(5) 2_655 . ?
O1E C1E C2E 122.2(3) . 2_655 ?
O1E C1E C2E 122.2(3) . . ?
C2E C1E C2E 115.7(7) 2_655 . ?
C12 N2 C9 118.0(5) . . ?
N2 C9 C10 122.1(7) . . ?
N2 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C8 119.4(7) . . ?
C9 C10 H10 120.3 . . ?
C8 C10 H10 120.3 . . ?
C11 C8 C10 118.2(5) . . ?
C11 C8 C7C 120.0(4) . . ?
C10 C8 C7C 120.2(5) . . ?
C8 C11 C12 119.1(4) . . ?
C8 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 123.3(4) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C1E C2E H2E1 109.5 . . ?
C1E C2E H2E2 109.5 . . ?
H2E1 C2E H2E2 109.5 . . ?
C1E C2E H2E3 109.5 . . ?
H2E1 C2E H2E3 109.5 . . ?
H2E2 C2E H2E3 109.5 . . ?

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
C6A C1A C2A C3A -0.5(3) . . . . ?
C6A C1A C2A C14A -178.35(17) . . . 2_655 ?
C1A C2A C3A O1A 176.56(16) . . . . ?
C14A C2A C3A O1A -5.5(3) 2_655 . . . ?
C1A C2A C3A C4A -0.9(3) . . . . ?
C14A C2A C3A C4A 177.02(17) 2_655 . . . ?
O1A C3A C4A O2A 3.1(3) . . . . ?
C2A C3A C4A O2A -179.25(17) . . . . ?
O1A C3A C4A C5A -176.02(16) . . . . ?
C2A C3A C4A C5A 1.7(3) . . . . ?
O2A C4A C5A O3A -1.1(3) . . . . ?
C3A C4A C5A O3A 178.02(17) . . . . ?
O2A C4A C5A C6A 179.82(16) . . . . ?
C3A C4A C5A C6A -1.1(3) . . . . ?
C2A C1A C6A C5A 1.1(3) . . . . ?
C2A C1A C6A C7A 178.37(16) . . . . ?
O3A C5A C6A C1A -179.36(16) . . . . ?
C4A C5A C6A C1A -0.3(3) . . . . ?
O3A C5A C6A C7A 3.2(3) . . . . ?
C4A C5A C6A C7A -177.68(17) . . . . ?
C1A C6A C7A C9A -97.4(2) . . . . ?
C5A C6A C7A C9A 79.8(2) . . . . ?
C1A C6A C7A C15A 28.6(2) . . . . ?
C5A C6A C7A C15A -154.11(17) . . . . ?
C13A C8A C9A C10A -1.8(3) . . . . ?
C13A C8A C9A C7A 178.19(16) . . . . ?
C6A C7A C9A C8A 79.4(2) . . . . ?
C15A C7A C9A C8A -47.8(2) . . . . ?
C6A C7A C9A C10A -100.61(19) . . . . ?
C15A C7A C9A C10A 132.17(17) . . . . ?
C8A C9A C10A O4A -178.74(16) . . . . ?
C7A C9A C10A O4A 1.3(3) . . . . ?
C8A C9A C10A C11A 2.3(3) . . . . ?
C7A C9A C10A C11A -177.67(16) . . . . ?
O4A C10A C11A O5A 0.2(3) . . . . ?
C9A C10A C11A O5A 179.17(17) . . . . ?
O4A C10A C11A C12A 179.76(16) . . . . ?
C9A C10A C11A C12A -1.2(3) . . . . ?
O5A C11A C12A O6A -0.8(3) . . . . ?
C10A C11A C12A O6A 179.54(17) . . . . ?
O5A C11A C12A C13A 179.13(16) . . . . ?
C10A C11A C12A C13A -0.5(3) . . . . ?
C9A C8A C13A C12A 0.2(3) . . . . ?
C9A C8A C13A C14A 178.27(16) . . . . ?
O6A C12A C13A C8A -179.02(16) . . . . ?
C11A C12A C13A C8A 1.0(3) . . . . ?
O6A C12A C13A C14A 2.8(3) . . . . ?
C11A C12A C13A C14A -177.11(16) . . . . ?
C8A C13A C14A C2A -79.2(2) . . . 2_655 ?
C12A C13A C14A C2A 98.85(19) . . . 2_655 ?
C8A C13A C14A C16A 47.4(2) . . . . ?
C12A C13A C14A C16A -134.58(17) . . . . ?
C5B N1B C1B C2B -0.8(3) . . . . ?
N1B C1B C2B C3B 1.9(3) . . . . ?
C1B C2B C3B C4B -0.9(3) . . . . ?
C1B C2B C3B C6B 177.5(2) . . . . ?
C2B C3B C4B C5B -1.1(3) . . . . ?
C6B C3B C4B C5B -179.6(2) . . . . ?
C1B N1B C5B C4B -1.4(3) . . . . ?
C3B C4B C5B N1B 2.4(3) . . . . ?
C12B N2B C8B C9B -0.5(4) . . . . ?
N2B C8B C9B C10B -1.5(4) . . . . ?
C8B C9B C10B C11B 2.4(3) . . . . ?
C8B C9B C10B C7B -179.0(2) . . . . ?
C9B C10B C11B C12B -1.5(3) . . . . ?
C7B C10B C11B C12B 180.0(2) . . . . ?
C8B N2B C12B C11B 1.6(4) . . . . ?
C10B C11B C12B N2B -0.6(4) . . . . ?
C5C N1C C1C C2C 0.2(3) . . . . ?
N1C C1C C2C C3C 0.7(4) . . . . ?
C1C C2C C3C C4C -0.7(3) . . . . ?
C1C C2C C3C C6C 177.7(2) . . . . ?
C2C C3C C4C C5C -0.2(3) . . . . ?
C6C C3C C4C C5C -178.54(19) . . . . ?
C1C N1C C5C C4C -1.1(3) . . . . ?
C3C C4C C5C N1C 1.1(3) . . . . ?
C12C N2C C9C C10C -1.3(6) . . . . ?
N2C C9C C10C C8C 0.6(3) . . . . ?
C9C C10C C8C C11C 0.4(3) . . . . ?
C9C C10C C8C C7C -169.6(4) . . . . ?
C6C C7C C8C C11C 48.2(16) . . . . ?
C6C C7C C8C C10C -143.0(12) . . . . ?
C10C C8C C11C C12C -0.6(5) . . . . ?
C7C C8C C11C C12C 168.1(5) . . . . ?
C9C N2C C12C C11C 1.1(7) . . . . ?
C8C C11C C12C N2C -0.1(7) . . . . ?
C12 N2 C9 C10 1.4(5) . . . . ?
N2 C9 C10 C8 -0.6(3) . . . . ?
C9 C10 C8 C11 -0.4(2) . . . . ?
C9 C10 C8 C7C 165.3(4) . . . . ?
C6C C7C C8 C11 -68.6(17) . . . . ?
C6C C7C C8 C10 125.9(15) . . . . ?
C10 C8 C11 C12 0.7(5) . . . . ?
C7C C8 C11 C12 -165.0(4) . . . . ?
C9 N2 C12 C11 -1.1(7) . . . . ?
C8 C11 C12 N2 0.1(7) . . . . ?

_refine_diff_density_max         0.523
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.071


_diffrn_standards_decay_%        0.0


