#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:47:02 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180276 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/62/7116266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7116266
loop_
_publ_author_name
'Patil, Rahul S.'
'Kumari, Harshita'
'Barnes, Charles L.'
'Atwood, Jerry L.'
_publ_section_title
;
 Engineering supramolecular organic frameworks (SOFs) of
 C-alkylpyrogallol[4]arene with bipyridine-based spacers.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2304
_journal_page_last               2307
_journal_paper_doi               10.1039/c4cc08388a
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C32 H32 O12, 4(C12 H8 N2), C2 H3 N, C3 H6 O'
_chemical_formula_sum            'C85 H73 N9 O13'
_chemical_formula_weight         1428.52
_chemical_name_common            'PgC3, bpa, Acetone, MeCN'
_chemical_name_systematic
'c-pyrogallol[4]arene, 1,2-Bis(4-pyridyl)acetylene, Acetone, acetonitrile'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-12-04 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.332(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8301(9)
_cell_length_b                   12.6507(6)
_cell_length_c                   29.0453(13)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      3.2
_cell_volume                     7306.4(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85877
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.274
_diffrn_reflns_theta_min         3.188
_diffrn_source                   'Incoatec micro-focus Cu tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program TWINABS
 (Bruker (2001). TWINABS. Bruker AXS, Inc, Madison, Wisconsin, USA)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6722
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0587P)²+13.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6225
_reflns_number_total             6722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc08388a2.cif
_cod_data_source_block           RSP272b2
_cod_depositor_comments
'Adding full bibliography for 7116263--7116266.cif.'
_cod_database_code               7116266
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.965
_refine_ls_wr_f)ctor_gt          0.1408
#END Tags that were not found in dictionaries
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'
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 . . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
