#------------------------------------------------------------------------------
#$Date: 2019-11-26 13:11:08 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133675.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_4133675
loop_
_publ_author_name
'Jiang, Xuanfeng'
'Cui, Xunzhe'
'Duncan, Andrew J. E.'
'Li, Liang'
'Hughes, Russell P.'
'Staples, Richard J.'
'Alexandrov, Eugeny V.'
'Proserpio, Davide M.'
'Wu, Yuyang'
'Ke, Chenfeng'
_publ_section_title
;
 Topochemical Synthesis of Single-Crystalline Hydrogen-Bonded Cross-Linked
 Organic Frameworks and Their Guest-Induced Elastic Expansion.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10915
_journal_page_last               10923
_journal_paper_doi               10.1021/jacs.9b05232
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C61 H58 N24 S2'
_chemical_formula_sum            'C61 H58 N24 S2'
_chemical_formula_weight         1191.43
_chemical_name_common            P6
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.99290(10)
_cell_length_b                   34.6322(2)
_cell_length_c                   42.3319(2)
_cell_measurement_reflns_used    51977
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.4250
_cell_measurement_theta_min      1.6180
_cell_volume                     29310.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.36a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.36a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.36a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  φ      0.00 360.00   0.20    0.10   0.00   0.00   0.00    --  1800
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       ω
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61992
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            120665
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.836
_diffrn_reflns_theta_max         24.410
_diffrn_reflns_theta_min         1.624
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.36a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       football
_exptl_crystal_F_000             9984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.476
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9072
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      2.479
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.1708
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4820
_refine_ls_wR_factor_ref         0.4966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7810
_reflns_number_total             9072
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05232_si_008.cif
_cod_data_source_block           7ck
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4133675
_shelx_shelxl_version_number     2018/3
_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_max   0.995
_shelx_estimated_absorpt_t_min   0.989
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27A-C26
 1.54 with sigma of 0.02
 C21-C22
 1.54 with sigma of 0.02
 C22-C21
 1.34 with sigma of 0.02
 S1B-C25B
 1.82 with sigma of 0.02
 S1A_$1-C30A_$1
 1.82 with sigma of 0.02
 S1A-C25A
 1.82 with sigma of 0.02
 C31-C30A
 1.54 with sigma of 0.02
 C25A-C23
 2.5 with sigma of 0.04
 C20-C22
 2.5 with sigma of 0.04
 C30A_$1-C30A
 2.5 with sigma of 0.04
 C30B-C30B_$1
 2.5 with sigma of 0.04
 S1B-C24
 2.74 with sigma of 0.04
 C24-S1A
 2.74 with sigma of 0.04
 C31-S1A
 2.74 with sigma of 0.04
 C25B-C24 \\sim C24-C25A
 with sigma of 0.02
 C25A-C24 \\sim C24-C23
 with sigma of 0.02
 C30A-C31 \\sim C31-C30B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C24 \\sim C25A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C27B \\sim C27A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C24 \\sim C23: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C21 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
S1B \\sim C25B \\sim C30B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
S1A \\sim C25A \\sim C30A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C31 \\sim C30B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(S1A) = Uanis(S1B)
Uanis(C25B) = Uanis(C25A)
Uanis(C30B) = Uanis(C30A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
 Sof(S1B)=Sof(C25B)=Sof(C30B)=1-FVAR(2)
 Sof(S1A)=Sof(C25A)=Sof(C30A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C26(H26A,H26B), C26(H26C,H26D), C28B(H28A,H28B), C23(H23A,H23B)
6.b Aromatic/amide H refined with riding coordinates:
 N10(H10), N11(H11), N12(H12), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9A),
 C10(H10A), C12(H12A), C13(H13), C21(H21)
6.c Idealised Me refined as rotating group:
 C29B(H29A,H29B,H29C), C27B(H27A,H27B,H27C), C27A(H27D,H27E,H27F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
N1 N 0.45201(13) 0.54935(8) 0.23507(4) 0.0575(6) Uani 1 1 d . U . . .
H1 H 0.4658(15) 0.5343(10) 0.2309(8) 0.053(9) Uiso 1 1 d . . . . .
N2 N 0.65400(11) 0.52108(6) 0.43246(4) 0.0566(5) Uani 1 1 d . U . . .
H2 H 0.6658(13) 0.4970(10) 0.4330(7) 0.053(7) Uiso 1 1 d . . . . .
N3 N 0.38507(13) 0.60045(6) 0.22028(4) 0.0628(6) Uani 1 1 d . U . . .
N4 N 0.37439(15) 0.61419(6) 0.16502(5) 0.0688(7) Uani 1 1 d . U . . .
N5 N 0.43952(12) 0.56045(6) 0.18255(4) 0.0579(6) Uani 1 1 d . U . . .
N6 N 0.67926(11) 0.58301(6) 0.45007(4) 0.0544(5) Uani 1 1 d . U . . .
N7 N 0.78262(13) 0.59113(7) 0.47807(6) 0.0705(7) Uani 1 1 d . U . . .
N8 N 0.75158(10) 0.52864(6) 0.45895(4) 0.0569(5) Uani 1 1 d . U . . .
N9 N 0.31552(19) 0.64826(8) 0.20296(7) 0.0873(9) Uani 1 1 d . U . . .
H9 H 0.3000(14) 0.6474(9) 0.2272(9) 0.062(8) Uiso 1 1 d . . . . .
N10 N 0.85157(15) 0.53772(9) 0.48404(9) 0.0880(9) Uani 1 1 d . U . . .
H10 H 0.852363 0.512571 0.487004 0.106 Uiso 1 1 calc R . . A .
N11 N 0.42744(17) 0.57548(8) 0.12985(5) 0.0783(8) Uani 1 1 d . U . . .
H11 H 0.409701 0.590607 0.115399 0.094 Uiso 1 1 calc R . . . .
N12 N 0.70734(15) 0.64109(7) 0.46989(6) 0.0757(8) Uani 1 1 d . U . . .
H12 H 0.669208 0.648118 0.461249 0.091 Uiso 1 1 calc R . . . .
C1 C 0.40539(12) 0.54232(7) 0.36847(4) 0.0526(6) Uani 1 1 d . U . . .
C2 C 0.41614(12) 0.54452(7) 0.33356(4) 0.0524(6) Uani 1 1 d . U . . .
C3 C 0.3929(3) 0.57525(9) 0.31609(6) 0.0903(12) Uani 1 1 d . U . . .
H3 H 0.368165 0.594974 0.326443 0.108 Uiso 1 1 calc R . . . .
C4 C 0.4044(3) 0.57837(9) 0.28372(6) 0.1008(15) Uani 1 1 d . U . . .
H4 H 0.387819 0.600049 0.272401 0.121 Uiso 1 1 calc R . . . .
C5 C 0.44012(12) 0.54971(8) 0.26794(5) 0.0559(6) Uani 1 1 d . U . . .
C6 C 0.4612(3) 0.51916(14) 0.28526(7) 0.1206(19) Uani 1 1 d . U . . .
H6 H 0.483046 0.498291 0.274961 0.145 Uiso 1 1 calc R . . . .
C7 C 0.4517(3) 0.51765(14) 0.31787(6) 0.119(2) Uani 1 1 d . U . . .
H7 H 0.471019 0.496943 0.329425 0.143 Uiso 1 1 calc R . . . .
C8 C 0.46852(12) 0.53832(7) 0.38725(4) 0.0514(5) Uani 1 1 d . U . . .
C9 C 0.51749(15) 0.56696(7) 0.38605(5) 0.0610(6) Uani 1 1 d . U . . .
H9A H 0.509047 0.589871 0.374368 0.073 Uiso 1 1 calc R . . . .
C10 C 0.57801(13) 0.56281(7) 0.40144(6) 0.0589(6) Uani 1 1 d . U . . .
H10A H 0.610152 0.582987 0.400661 0.071 Uiso 1 1 calc R . . . .
C11 C 0.59196(12) 0.52903(7) 0.41814(5) 0.0526(6) Uani 1 1 d . U . . .
C12 C 0.54326(13) 0.50046(7) 0.41956(5) 0.0584(6) Uani 1 1 d . U . . .
H12A H 0.551678 0.477574 0.431269 0.070 Uiso 1 1 calc R . . . .
C13 C 0.48272(13) 0.50485(7) 0.40418(5) 0.0572(6) Uani 1 1 d . U . . .
H13 H 0.450403 0.484776 0.405189 0.069 Uiso 1 1 calc R . . . .
C14 C 0.42443(13) 0.57171(7) 0.21237(5) 0.0543(6) Uani 1 1 d . U . . .
C15 C 0.35930(16) 0.62002(7) 0.19531(6) 0.0652(7) Uani 1 1 d . U . . .
C16 C 0.41392(15) 0.58354(7) 0.16015(5) 0.0614(7) Uani 1 1 d . U . . .
C17 C 0.69574(11) 0.54596(7) 0.44749(4) 0.0510(5) Uani 1 1 d . U . . .
C18 C 0.72460(14) 0.60420(7) 0.46618(6) 0.0610(6) Uani 1 1 d . U . . .
C19 C 0.79333(13) 0.55329(8) 0.47313(6) 0.0641(7) Uani 1 1 d . U . . .
C20 C 0.2769(3) 0.67041(13) 0.17960(11) 0.1044(13) Uani 1 1 d D U . . .
H20A H 0.265182 0.695706 0.188964 0.125 Uiso 1 1 calc R . . . .
H20B H 0.305919 0.675426 0.161085 0.125 Uiso 1 1 calc R . . . .
C21 C 0.2167(4) 0.6522(2) 0.1688(3) 0.175(3) Uani 1 1 d D U . . .
H21 H 0.207021 0.625882 0.172982 0.210 Uiso 1 1 calc R . . . .
C22 C 0.1719(14) 0.6767(10) 0.1512(8) 0.462(18) Uani 1 1 d D U . . .
C24 C 0.9500(7) 0.5712(5) 0.4608(4) 0.259(6) Uani 1 1 d D U . . .
C26 C 0.4684(3) 0.54422(14) 0.11910(7) 0.1211(19) Uani 1 1 d D U . . .
H26A H 0.514316 0.547325 0.127529 0.145 Uiso 0.52(2) 1 calc R . . B 1
H26B H 0.450252 0.519519 0.127138 0.145 Uiso 0.52(2) 1 calc R . . B 1
H26C H 0.490266 0.531921 0.137519 0.145 Uiso 0.48(2) 1 calc R . . B 2
H26D H 0.504043 0.554549 0.105209 0.145 Uiso 0.48(2) 1 calc R . . B 2
C28B C 0.7434(3) 0.67065(10) 0.48626(12) 0.1183(18) Uani 1 1 d . U . . .
H28A H 0.756123 0.691376 0.471317 0.142 Uiso 1 1 calc R . . . .
H28B H 0.784856 0.659729 0.495436 0.142 Uiso 1 1 calc R . . . .
C29B C 0.6962(5) 0.68856(18) 0.51453(15) 0.161(3) Uani 1 1 d . U . . .
H29A H 0.688603 0.716101 0.510621 0.242 Uiso 1 1 calc GR . . . .
H29B H 0.718754 0.685275 0.534919 0.242 Uiso 1 1 calc GR . . . .
H29C H 0.653243 0.674976 0.514897 0.242 Uiso 1 1 calc GR . . . .
S1A S 0.9475(10) 0.5276(5) 0.4100(5) 0.363(6) Uani 0.412(7) 1 d D U . C 1
C23 C 0.9115(3) 0.5586(2) 0.4911(2) 0.143(2) Uani 1 1 d D U . D 1
H23A H 0.941030 0.542161 0.504217 0.172 Uiso 1 1 calc R . . D 1
H23B H 0.899938 0.581804 0.503603 0.172 Uiso 1 1 calc R . . D 1
C25A C 0.9908(16) 0.5357(11) 0.4474(8) 0.330(9) Uani 0.412(7) 1 d D U . C 1
C27B C 0.4707(11) 0.5432(6) 0.0855(3) 0.187(9) Uani 0.52(2) 1 d . U . B 1
H27A H 0.500392 0.563652 0.077808 0.280 Uiso 0.52(2) 1 calc GR . . B 1
H27B H 0.425612 0.547199 0.077025 0.280 Uiso 0.52(2) 1 calc GR . . B 1
H27C H 0.487629 0.518043 0.078546 0.280 Uiso 0.52(2) 1 calc GR . . B 1
C30A C 0.8874(19) 0.5661(10) 0.4039(4) 0.326(9) Uani 0.412(7) 1 d D U . C 1
C31 C 0.875000 0.5886(8) 0.375000 0.313(10) Uani 1 2 d DS TU P . .
S1B S 0.9889(7) 0.5718(4) 0.3936(4) 0.363(6) Uani 0.588(7) 1 d D U . C 2
C25B C 0.980(2) 0.5950(9) 0.4322(6) 0.330(9) Uani 0.588(7) 1 d D U . C 2
C27A C 0.4286(9) 0.5137(5) 0.1010(4) 0.183(8) Uani 0.48(2) 1 d D U . B 2
H27D H 0.420096 0.491559 0.114816 0.274 Uiso 0.48(2) 1 calc GR . . B 2
H27E H 0.454160 0.505333 0.082515 0.274 Uiso 0.48(2) 1 calc GR . . B 2
H27F H 0.385873 0.524814 0.094134 0.274 Uiso 0.48(2) 1 calc GR . . B 2
C30B C 0.9393(12) 0.5772(11) 0.3655(12) 0.326(9) Uani 0.588(7) 1 d D U . C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0023 0.0012 '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 0.0045 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C5 N1 H1 111(3) . .
C14 N1 H1 118(3) . .
C14 N1 C5 128.8(2) . .
C11 N2 H2 116.0(19) . .
C17 N2 H2 115.6(19) . .
C17 N2 C11 128.3(2) . .
C14 N3 C15 114.0(2) . .
C15 N4 C16 113.7(2) . .
C16 N5 C14 113.7(2) . .
C17 N6 C18 113.6(2) . .
C18 N7 C19 114.1(2) . .
C19 N8 C17 113.1(2) . .
C15 N9 H9 113.4(17) . .
C15 N9 C20 123.8(3) . .
C20 N9 H9 120.4(16) . .
C19 N10 H10 117.1 . .
C19 N10 C23 125.9(4) . .
C23 N10 H10 117.1 . .
C16 N11 H11 117.4 . .
C16 N11 C26 125.2(3) . .
C26 N11 H11 117.4 . .
C18 N12 H12 116.1 . .
C18 N12 C28B 127.8(3) . .
C28B N12 H12 116.1 . .
C1 C1 C2 122.7(2) 3 .
C1 C1 C8 123.2(2) 3 .
C2 C1 C8 114.1(2) . .
C3 C2 C1 121.4(2) . .
C7 C2 C1 121.9(2) . .
C7 C2 C3 116.6(2) . .
C2 C3 H3 118.9 . .
C2 C3 C4 122.2(3) . .
C4 C3 H3 118.9 . .
C3 C4 H4 120.0 . .
C3 C4 C5 120.0(3) . .
C5 C4 H4 120.0 . .
C4 C5 N1 124.4(2) . .
C6 C5 N1 118.3(2) . .
C6 C5 C4 117.2(2) . .
C5 C6 H6 119.3 . .
C5 C6 C7 121.5(3) . .
C7 C6 H6 119.3 . .
C2 C7 C6 122.3(3) . .
C2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C9 C8 C1 120.4(2) . .
C13 C8 C1 121.5(2) . .
C13 C8 C9 117.9(2) . .
C8 C9 H9A 119.2 . .
C10 C9 C8 121.6(2) . .
C10 C9 H9A 119.2 . .
C9 C10 H10A 120.0 . .
C9 C10 C11 120.1(2) . .
C11 C10 H10A 120.0 . .
C10 C11 N2 124.0(2) . .
C12 C11 N2 117.4(2) . .
C12 C11 C10 118.6(2) . .
C11 C12 H12A 119.5 . .
C13 C12 C11 121.0(2) . .
C13 C12 H12A 119.5 . .
C8 C13 H13 119.6 . .
C12 C13 C8 120.8(2) . .
C12 C13 H13 119.6 . .
N1 C14 N5 114.0(2) . .
N3 C14 N1 119.83(19) . .
N3 C14 N5 126.1(2) . .
N4 C15 N3 126.0(2) . .
N4 C15 N9 119.1(2) . .
N9 C15 N3 114.9(2) . .
N4 C16 N5 126.1(2) . .
N4 C16 N11 115.6(2) . .
N11 C16 N5 118.4(2) . .
N6 C17 N2 119.9(2) . .
N6 C17 N8 127.0(2) . .
N8 C17 N2 113.1(2) . .
N7 C18 N6 125.8(2) . .
N12 C18 N6 114.0(2) . .
N12 C18 N7 120.2(2) . .
N7 C19 N10 118.0(2) . .
N8 C19 N7 126.4(2) . .
N8 C19 N10 115.6(3) . .
N9 C20 H20A 108.5 . .
N9 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C21 C20 N9 115.2(5) . .
C21 C20 H20A 108.5 . .
C21 C20 H20B 108.5 . .
C20 C21 H21 122.3 . .
C20 C21 C22 115.4(15) . .
C22 C21 H21 122.3 . .
C23 C24 C25A 109.4(18) . .
N11 C26 H26A 109.5 . .
N11 C26 H26B 109.5 . .
N11 C26 H26C 109.1 . .
N11 C26 H26D 109.1 . .
N11 C26 C27A 112.5(8) . .
H26A C26 H26B 108.1 . .
H26C C26 H26D 107.8 . .
C27B C26 N11 110.8(8) . .
C27B C26 H26A 109.5 . .
C27B C26 H26B 109.5 . .
C27A C26 H26C 109.1 . .
C27A C26 H26D 109.1 . .
N12 C28B H28A 109.8 . .
N12 C28B H28B 109.8 . .
N12 C28B C29B 109.4(5) . .
H28A C28B H28B 108.2 . .
C29B C28B H28A 109.8 . .
C29B C28B H28B 109.8 . .
C28B C29B H29A 109.5 . .
C28B C29B H29B 109.5 . .
C28B C29B H29C 109.5 . .
H29A C29B H29B 109.5 . .
H29A C29B H29C 109.5 . .
H29B C29B H29C 109.5 . .
C30A S1A C25A 108.8(17) . .
N10 C23 C24 112.5(8) . .
N10 C23 H23A 109.1 . .
N10 C23 H23B 109.1 . .
C24 C23 H23A 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
C24 C25A S1A 100.8(19) . .
C26 C27B H27A 109.5 . .
C26 C27B H27B 109.5 . .
C26 C27B H27C 109.5 . .
H27A C27B H27B 109.5 . .
H27A C27B H27C 109.5 . .
H27B C27B H27C 109.5 . .
C31 C30A S1A 128.3(19) 3_655 .
C31 C30A S1A 128.3(19) . .
C31 C30A C31 0.0(19) 3_655 .
C30A C31 C30A 116(3) 3_655 .
C31 C31 C30A 0(10) 3_655 .
C31 C31 C30A 0(10) 3_655 3_655
C31 C31 C30B 0(10) 3_655 .
C30B S1B C25B 124(2) . .
C24 C25B S1B 119.6(19) . .
C26 C27A H27D 109.5 . .
C26 C27A H27E 109.5 . .
C26 C27A H27F 109.5 . .
H27D C27A H27E 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C31 C30B C31 0.000(1) 3_655 .
C31 C30B S1B 114(3) 3_655 .
C31 C30B S1B 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 H1 0.61(3) .
N1 C5 1.412(3) .
N1 C14 1.352(3) .
N2 H2 0.87(3) .
N2 C11 1.408(3) .
N2 C17 1.358(3) .
N3 C14 1.312(3) .
N3 C15 1.357(3) .
N4 C15 1.333(3) .
N4 C16 1.339(3) .
N5 C14 1.355(3) .
N5 C16 1.342(3) .
N6 C17 1.329(3) .
N6 C18 1.351(3) .
N7 C18 1.343(4) .
N7 C19 1.344(4) .
N8 C17 1.357(3) .
N8 C19 1.337(3) .
N9 H9 1.07(4) .
N9 C15 1.352(4) .
N9 C20 1.470(5) .
N10 H10 0.8800 .
N10 C19 1.364(4) .
N10 C23 1.430(6) .
N11 H11 0.8800 .
N11 C16 1.340(3) .
N11 C26 1.432(5) .
N12 H12 0.8800 .
N12 C18 1.333(4) .
N12 C28B 1.431(4) .
C1 C1 1.335(5) 3
C1 C2 1.495(3) .
C1 C8 1.498(3) .
C2 C3 1.377(4) .
C2 C7 1.347(4) .
C3 H3 0.9500 .
C3 C4 1.394(3) .
C4 H4 0.9500 .
C4 C5 1.394(4) .
C5 C6 1.355(4) .
C6 H6 0.9500 .
C6 C7 1.394(4) .
C7 H7 0.9500 .
C8 C9 1.395(4) .
C8 C13 1.392(3) .
C9 H9A 0.9500 .
C9 C10 1.382(4) .
C10 H10A 0.9500 .
C10 C11 1.395(3) .
C11 C12 1.390(3) .
C12 H12A 0.9500 .
C12 C13 1.383(3) .
C13 H13 0.9500 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.433(11) .
C21 H21 0.9500 .
C21 C22 1.442(12) .
C24 C23 1.559(14) .
C24 C25A 1.58(2) .
C24 C25B 1.579(19) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 H26C 0.9900 .
C26 H26D 0.9900 .
C26 C27B 1.423(11) .
C26 C27A 1.528(14) .
C28B H28A 0.9900 .
C28B H28B 0.9900 .
C28B C29B 1.645(11) .
C29B H29A 0.9800 .
C29B H29B 0.9800 .
C29B H29C 0.9800 .
S1A C25A 1.83(2) .
S1A C30A 1.815(18) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C27B H27A 0.9800 .
C27B H27B 0.9800 .
C27B H27C 0.9800 .
C30A C31 1.472(15) 3_655
C30A C31 1.472(15) .
C31 C31 0.00(6) 3_655
C31 C30B 1.403(18) .
S1B C25B 1.831(19) .
S1B C30B 1.56(5) .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 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
N1 C5 C6 C7 179.5(5) . .
N2 C11 C12 C13 -175.4(2) . .
N9 C20 C21 C22 167.6(19) . .
C1 C1 C2 C3 59.3(3) 3 .
C1 C1 C2 C7 -124.0(4) 3 .
C1 C1 C8 C9 -121.49(19) 3 .
C1 C1 C8 C13 64.0(2) 3 .
C1 C2 C3 C4 177.8(4) . .
C1 C2 C7 C6 179.1(5) . .
C1 C8 C9 C10 -175.6(2) . .
C1 C8 C13 C12 175.3(2) . .
C2 C1 C8 C9 61.2(3) . .
C2 C1 C8 C13 -113.4(2) . .
C2 C3 C4 C5 0.4(7) . .
C3 C2 C7 C6 -4.1(8) . .
C3 C4 C5 N1 177.2(4) . .
C3 C4 C5 C6 1.3(7) . .
C4 C5 C6 C7 -4.3(8) . .
C5 N1 C14 N3 6.6(4) . .
C5 N1 C14 N5 -171.1(2) . .
C5 C6 C7 C2 6.0(10) . .
C7 C2 C3 C4 1.0(7) . .
C8 C1 C2 C3 -123.4(3) . .
C8 C1 C2 C7 53.3(5) . .
C8 C9 C10 C11 1.4(4) . .
C9 C8 C13 C12 0.7(4) . .
C9 C10 C11 N2 175.0(2) . .
C9 C10 C11 C12 -1.7(4) . .
C10 C11 C12 C13 1.5(4) . .
C11 N2 C17 N6 0.3(3) . .
C11 N2 C17 N8 179.4(2) . .
C11 C12 C13 C8 -1.0(4) . .
C13 C8 C9 C10 -0.9(4) . .
C14 N1 C5 C4 -11.1(5) . .
C14 N1 C5 C6 164.8(4) . .
C14 N3 C15 N4 -5.1(5) . .
C14 N3 C15 N9 176.2(3) . .
C14 N5 C16 N4 -2.9(4) . .
C14 N5 C16 N11 178.3(3) . .
C15 N3 C14 N1 -178.4(3) . .
C15 N3 C14 N5 -1.0(4) . .
C15 N4 C16 N5 -2.2(5) . .
C15 N4 C16 N11 176.7(3) . .
C15 N9 C20 C21 83.4(7) . .
C16 N4 C15 N3 6.5(5) . .
C16 N4 C15 N9 -174.9(3) . .
C16 N5 C14 N1 -177.8(2) . .
C16 N5 C14 N3 4.7(4) . .
C16 N11 C26 C27B 178.2(11) . .
C16 N11 C26 C27A 113.2(9) . .
C17 N2 C11 C10 37.3(4) . .
C17 N2 C11 C12 -145.9(2) . .
C17 N6 C18 N7 2.2(4) . .
C17 N6 C18 N12 -177.7(2) . .
C17 N8 C19 N7 3.9(4) . .
C17 N8 C19 N10 -177.6(2) . .
C18 N6 C17 N2 178.6(2) . .
C18 N6 C17 N8 -0.4(3) . .
C18 N7 C19 N8 -2.4(4) . .
C18 N7 C19 N10 179.1(3) . .
C18 N12 C28B C29B -121.7(4) . .
C19 N7 C18 N6 -0.9(4) . .
C19 N7 C18 N12 178.9(3) . .
C19 N8 C17 N2 178.6(2) . .
C19 N8 C17 N6 -2.4(3) . .
C19 N10 C23 C24 -75.1(10) . .
C20 N9 C15 N3 -173.9(4) . .
C20 N9 C15 N4 7.4(6) . .
C26 N11 C16 N4 179.9(4) . .
C26 N11 C16 N5 -1.1(6) . .
C28B N12 C18 N6 178.6(4) . .
C28B N12 C18 N7 -1.3(6) . .
S1A C30A C31 C30A 52(2) . 3_655
S1A C30A C31 C31 0.0(14) . 3_655
C23 N10 C19 N7 -21.4(7) . .
C23 N10 C19 N8 159.9(5) . .
C23 C24 C25A S1A 114(2) . .
C25A C24 C23 N10 -79.2(15) . .
C25A S1A C30A C31 134(3) . 3_655
C25A S1A C30A C31 134(3) . .
C30A S1A C25A C24 7(3) . .
C31 C30A C31 C30A 0(100) 3_655 3_655
C31 C31 C30B S1B 0.0(7) 3_655 .
C25B S1B C30B C31 -23(4) . 3_655
C25B S1B C30B C31 -23(4) . .
C30B S1B C25B C24 101(3) . .
