#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:48:13 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179597 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/61/4506118.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_4506118
loop_
_publ_author_name
'Royer, James E.'
'Zhang, Chengyi'
'Kummel, Andrew C.'
'Trogler, William C.'
_publ_section_title
;
 Air-stable spin-coated naphthalocyanine transistors for enhanced chemical
 vapor detection.
;
_journal_issue                   14
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              6192
_journal_page_last               6200
_journal_paper_doi               10.1021/la204486y
_journal_volume                  28
_journal_year                    2012
_chemical_formula_sum            'C80 H0 N8 O8'
_chemical_formula_weight         1200.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.199(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0487(11)
_cell_length_b                   31.630(4)
_cell_length_c                   15.884(2)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.34
_cell_volume                     3952.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38315
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+1.9466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                7446
_reflns_number_total             9266
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            la204486y_si_002.cif
_cod_data_source_block           trog30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3952.5(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4506118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.23306(12) 0.04137(3) 0.16660(6) 0.0184(2) Uani 1 1 d . . .
O2 O -0.18659(12) 0.12918(3) 0.74795(6) 0.0196(2) Uani 1 1 d . . .
O3 O -0.13671(12) 0.18613(3) 0.55108(6) 0.0199(2) Uani 1 1 d . . .
O4 O 0.21065(12) 0.14484(3) 0.29219(6) 0.0183(2) Uani 1 1 d . . .
N1 N 0.09886(14) -0.01473(4) 0.39680(7) 0.0186(2) Uani 1 1 d . . .
H1N H 0.0662 -0.0073 0.4441 0.022 Uiso 1 1 calc R . .
N2 N -0.10520(14) 0.09057(4) 0.58303(7) 0.0179(2) Uani 1 1 d . . .
N3 N 0.00431(14) 0.05950(4) 0.46597(7) 0.0185(2) Uani 1 1 d . . .
N4 N 0.12891(14) 0.05491(4) 0.33977(7) 0.0183(2) Uani 1 1 d . . .
C1 C 0.13382(17) 0.01327(4) 0.33706(8) 0.0177(3) Uani 1 1 d . . .
C2 C 0.17985(16) -0.01157(4) 0.26790(8) 0.0171(3) Uani 1 1 d . . .
C3 C 0.22516(16) 0.00013(4) 0.19199(8) 0.0167(3) Uani 1 1 d . . .
C4 C 0.26743(16) -0.03206(4) 0.13773(8) 0.0171(3) Uani 1 1 d . . .
C5 C 0.32017(17) -0.02196(5) 0.06013(8) 0.0196(3) Uani 1 1 d . . .
H5 H 0.3253 0.0068 0.0436 0.023 Uiso 1 1 calc R . .
C6 C 0.36357(18) -0.05310(5) 0.00899(8) 0.0216(3) Uani 1 1 d . . .
H6 H 0.4000 -0.0458 -0.0422 0.026 Uiso 1 1 calc R . .
C7 C -0.35459(18) 0.09595(5) 0.96818(9) 0.0226(3) Uani 1 1 d . . .
H7 H -0.3863 0.1173 1.0037 0.027 Uiso 1 1 calc R . .
C8 C -0.30028(18) 0.10696(5) 0.89488(8) 0.0203(3) Uani 1 1 d . . .
H8 H -0.2923 0.1360 0.8808 0.024 Uiso 1 1 calc R . .
C9 C -0.25599(17) 0.07551(4) 0.83985(8) 0.0173(3) Uani 1 1 d . . .
C10 C -0.20120(17) 0.08676(4) 0.76322(8) 0.0174(3) Uani 1 1 d . . .
C11 C -0.16963(17) 0.05496(4) 0.70948(8) 0.0171(3) Uani 1 1 d . . .
C12 C -0.12092(17) 0.05571(4) 0.62608(8) 0.0172(3) Uani 1 1 d . . .
C13 C -0.04683(17) 0.09226(4) 0.51053(8) 0.0173(3) Uani 1 1 d . . .
C14 C -0.01659(16) 0.13260(4) 0.47190(8) 0.0169(3) Uani 1 1 d . . .
C15 C -0.05050(17) 0.17388(4) 0.48949(8) 0.0170(3) Uani 1 1 d . . .
C16 C 0.00979(17) 0.20683(4) 0.44265(8) 0.0177(3) Uani 1 1 d . . .
C17 C -0.01773(18) 0.24991(4) 0.45947(9) 0.0208(3) Uani 1 1 d . . .
H17 H -0.0778 0.2572 0.5028 0.025 Uiso 1 1 calc R . .
C18 C 0.04119(19) 0.28118(5) 0.41399(9) 0.0236(3) Uani 1 1 d . . .
H18 H 0.0218 0.3100 0.4261 0.028 Uiso 1 1 calc R . .
C19 C 0.13054(19) 0.27109(5) 0.34914(9) 0.0234(3) Uani 1 1 d . . .
H19 H 0.1706 0.2931 0.3178 0.028 Uiso 1 1 calc R . .
C20 C 0.15976(18) 0.22976(4) 0.33113(9) 0.0205(3) Uani 1 1 d . . .
H20 H 0.2202 0.2233 0.2874 0.025 Uiso 1 1 calc R . .
C21 C 0.10092(17) 0.19648(4) 0.37696(8) 0.0174(3) Uani 1 1 d . . .
C22 C 0.12726(17) 0.15340(4) 0.35762(8) 0.0170(3) Uani 1 1 d . . .
C23 C 0.06782(16) 0.12225(4) 0.40389(8) 0.0166(3) Uani 1 1 d . . .
C24 C 0.07162(17) 0.07609(4) 0.40092(8) 0.0178(3) Uani 1 1 d . . .
C25 C 0.06802(17) 0.05736(5) 0.12383(9) 0.0224(3) Uani 1 1 d . . .
H25A H -0.0077 0.0593 0.1654 0.027 Uiso 1 1 calc R . .
H25B H 0.0153 0.0379 0.0768 0.027 Uiso 1 1 calc R . .
C26 C 0.09099(18) 0.10057(5) 0.08755(9) 0.0218(3) Uani 1 1 d . . .
H26A H 0.1462 0.1193 0.1352 0.026 Uiso 1 1 calc R . .
H26B H -0.0223 0.1125 0.0625 0.026 Uiso 1 1 calc R . .
C27 C 0.1972(2) 0.10031(5) 0.01866(9) 0.0270(3) Uani 1 1 d . . .
H27A H 0.3109 0.0885 0.0435 0.032 Uiso 1 1 calc R . .
H27B H 0.1422 0.0817 -0.0293 0.032 Uiso 1 1 calc R . .
C28 C 0.2180(2) 0.14416(6) -0.01644(11) 0.0367(4) Uani 1 1 d . . .
H28A H 0.2848 0.1423 -0.0612 0.055 Uiso 1 1 calc R . .
H28B H 0.2768 0.1624 0.0303 0.055 Uiso 1 1 calc R . .
H28C H 0.1058 0.1560 -0.0411 0.055 Uiso 1 1 calc R . .
C29 C -0.01376(18) 0.14316(5) 0.74946(9) 0.0219(3) Uani 1 1 d . . .
H29A H 0.0202 0.1347 0.6955 0.026 Uiso 1 1 calc R . .
H29B H 0.0658 0.1299 0.7985 0.026 Uiso 1 1 calc R . .
C30 C -0.00726(19) 0.19052(5) 0.75856(9) 0.0226(3) Uani 1 1 d . . .
H30A H -0.0186 0.1983 0.8174 0.027 Uiso 1 1 calc R . .
H30B H -0.1041 0.2031 0.7173 0.027 Uiso 1 1 calc R . .
C31 C 0.1581(2) 0.20845(5) 0.74190(11) 0.0296(3) Uani 1 1 d . . .
H31A H 0.2549 0.1956 0.7827 0.035 Uiso 1 1 calc R . .
H31B H 0.1687 0.2009 0.6828 0.035 Uiso 1 1 calc R . .
C32 C 0.1667(2) 0.25619(5) 0.75187(12) 0.0380(4) Uani 1 1 d . . .
H32A H 0.0753 0.2692 0.7091 0.057 Uiso 1 1 calc R . .
H32B H 0.2768 0.2663 0.7431 0.057 Uiso 1 1 calc R . .
H32C H 0.1534 0.2639 0.8099 0.057 Uiso 1 1 calc R . .
C33 C -0.30871(17) 0.17009(5) 0.54293(9) 0.0212(3) Uani 1 1 d . . .
H33A H -0.3192 0.1557 0.5969 0.025 Uiso 1 1 calc R . .
H33B H -0.3337 0.1492 0.4955 0.025 Uiso 1 1 calc R . .
C34 C -0.43458(19) 0.20621(5) 0.52466(9) 0.0251(3) Uani 1 1 d . . .
H34A H -0.5512 0.1945 0.5144 0.030 Uiso 1 1 calc R . .
H34B H -0.4211 0.2206 0.4712 0.030 Uiso 1 1 calc R . .
C35 C -0.4149(2) 0.23876(5) 0.59668(10) 0.0293(3) Uani 1 1 d . . .
H35A H -0.4204 0.2242 0.6512 0.035 Uiso 1 1 calc R . .
H35B H -0.3016 0.2522 0.6041 0.035 Uiso 1 1 calc R . .
C36 C -0.5507(2) 0.27299(6) 0.57945(12) 0.0399(4) Uani 1 1 d . . .
H36A H -0.5478 0.2871 0.5249 0.060 Uiso 1 1 calc R . .
H36B H -0.5289 0.2937 0.6263 0.060 Uiso 1 1 calc R . .
H36C H -0.6627 0.2602 0.5760 0.060 Uiso 1 1 calc R . .
C37 C 0.38775(17) 0.13517(5) 0.32340(9) 0.0227(3) Uani 1 1 d . . .
H37A H 0.3994 0.1081 0.3555 0.027 Uiso 1 1 calc R . .
H37B H 0.4424 0.1577 0.3630 0.027 Uiso 1 1 calc R . .
C38 C 0.47330(18) 0.13181(5) 0.24779(9) 0.0216(3) Uani 1 1 d . . .
H38A H 0.4427 0.1567 0.2100 0.026 Uiso 1 1 calc R . .
H38B H 0.4315 0.1062 0.2139 0.026 Uiso 1 1 calc R . .
C39 C 0.66611(18) 0.12938(5) 0.27667(9) 0.0239(3) Uani 1 1 d . . .
H39A H 0.6968 0.1041 0.3134 0.029 Uiso 1 1 calc R . .
H39B H 0.7076 0.1546 0.3117 0.029 Uiso 1 1 calc R . .
C40 C 0.75294(19) 0.12702(6) 0.20021(10) 0.0306(4) Uani 1 1 d . . .
H40A H 0.7126 0.1020 0.1656 0.046 Uiso 1 1 calc R . .
H40B H 0.8763 0.1251 0.2212 0.046 Uiso 1 1 calc R . .
H40C H 0.7257 0.1524 0.1647 0.046 Uiso 1 1 calc R . .
C1S C 0.3462(3) 0.02532(9) 0.69078(14) 0.0459(7) Uani 0.67 1 d PG A 1
C2S C 0.3391(4) 0.06838(10) 0.70716(16) 0.0627(14) Uani 0.67 1 d PG A 1
H2SA H 0.3123 0.0779 0.7594 0.075 Uiso 0.67 1 calc PR A 1
C3S C 0.3713(5) 0.09751(7) 0.6471(2) 0.0656(19) Uani 0.67 1 d PG A 1
C4S C 0.4106(3) 0.08359(9) 0.57058(17) 0.0605(10) Uani 0.67 1 d PG A 1
H4SA H 0.4325 0.1035 0.5295 0.073 Uiso 0.67 1 calc PR A 1
C5S C 0.4177(3) 0.04054(10) 0.55420(13) 0.0615(10) Uani 0.67 1 d PG A 1
H5SA H 0.4446 0.0310 0.5019 0.074 Uiso 0.67 1 calc PR A 1
C6S C 0.3855(3) 0.01140(7) 0.61430(17) 0.0675(14) Uani 0.67 1 d PG A 1
H6SA H 0.3904 -0.0180 0.6031 0.081 Uiso 0.67 1 calc PR A 1
C1SB C 0.3550(5) 0.06685(11) 0.6778(3) 0.0287(15) Uani 0.33 1 d PG B 2
C2SB C 0.3751(6) 0.03056(15) 0.6316(2) 0.069(3) Uani 0.33 1 d PG B 2
H2S H 0.4071 0.0328 0.5775 0.083 Uiso 0.33 1 calc PR B 2
C3SB C 0.3486(6) -0.00899(12) 0.6645(3) 0.0396(12) Uani 0.33 1 d PG B 2
H3S H 0.3623 -0.0338 0.6330 0.047 Uiso 0.33 1 calc PR B 2
C4SB C 0.3019(6) -0.01226(11) 0.7437(3) 0.033(2) Uani 0.33 1 d PG B 2
H4S H 0.2837 -0.0393 0.7662 0.040 Uiso 0.33 1 calc PR B 2
C5SB C 0.2817(6) 0.02403(15) 0.7899(2) 0.0357(12) Uani 0.33 1 d PG B 2
H5S H 0.2498 0.0218 0.8440 0.043 Uiso 0.33 1 calc PR B 2
C6SB C 0.3083(5) 0.06358(11) 0.7569(3) 0.0496(17) Uani 0.33 1 d PG B 2
H6S H 0.2946 0.0884 0.7885 0.059 Uiso 0.33 1 calc PR B 2
C7S C 0.3105(8) -0.00553(19) 0.7558(4) 0.078(2) Uani 0.67 1 d P A 1
H7SD H 0.4142 -0.0214 0.7799 0.118 Uiso 0.67 1 calc PR A 1
H7SE H 0.2214 -0.0252 0.7281 0.118 Uiso 0.67 1 calc PR A 1
H7SF H 0.2725 0.0097 0.8020 0.118 Uiso 0.67 1 calc PR A 1
C7SB C 0.3852(18) 0.1099(5) 0.6422(9) 0.098(5) Uani 0.33 1 d P B 2
H7SA H 0.4465 0.1066 0.5954 0.148 Uiso 0.33 1 calc PR B 2
H7SB H 0.4530 0.1272 0.6881 0.148 Uiso 0.33 1 calc PR B 2
H7SC H 0.2758 0.1237 0.6200 0.148 Uiso 0.33 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C3 O1 C25 112.03(10) . .
C10 O2 C29 114.28(10) . .
C15 O3 C33 117.02(10) . .
C22 O4 C37 112.75(10) . .
C12 N1 C1 111.80(11) 3_556 .
C12 N1 H1N 124.1 3_556 .
C1 N1 H1N 124.1 . .
C12 N2 C13 124.87(12) . .
C13 N3 C24 108.10(11) . .
C1 N4 C24 122.72(12) . .
N4 C1 N1 127.66(12) . .
N4 C1 C2 125.16(12) . .
N1 C1 C2 107.18(12) . .
C3 C2 C11 121.17(12) . 3_556
C3 C2 C1 131.92(13) . .
C11 C2 C1 106.91(11) 3_556 .
O1 C3 C2 123.27(12) . .
O1 C3 C4 118.12(11) . .
C2 C3 C4 118.61(12) . .
C3 C4 C5 121.24(12) . .
C3 C4 C9 120.14(11) . 3_556
C5 C4 C9 118.62(12) . 3_556
C6 C5 C4 120.90(13) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 120.42(12) . 3_556
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 3_556 .
C8 C7 C6 120.36(13) . 3_556
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 3_556 .
C7 C8 C9 120.76(13) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C8 C9 C10 120.98(12) . .
C8 C9 C4 118.92(12) . 3_556
C10 C9 C4 120.10(12) . 3_556
O2 C10 C11 124.77(12) . .
O2 C10 C9 116.65(11) . .
C11 C10 C9 118.57(12) . .
C10 C11 C2 121.25(12) . 3_556
C10 C11 C12 132.16(13) . .
C2 C11 C12 106.58(11) 3_556 .
N2 C12 N1 128.55(12) . 3_556
N2 C12 C11 123.95(12) . .
N1 C12 C11 107.49(11) 3_556 .
N2 C13 N3 128.06(12) . .
N2 C13 C14 121.27(12) . .
N3 C13 C14 110.50(11) . .
C15 C14 C23 121.15(12) . .
C15 C14 C13 133.43(12) . .
C23 C14 C13 105.41(11) . .
O3 C15 C14 124.48(12) . .
O3 C15 C16 116.51(12) . .
C14 C15 C16 118.99(12) . .
C17 C16 C15 121.46(12) . .
C17 C16 C21 118.80(12) . .
C15 C16 C21 119.74(12) . .
C18 C17 C16 120.74(13) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 120.59(13) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C18 120.32(13) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 120.74(13) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C20 C21 C22 121.30(12) . .
C20 C21 C16 118.81(12) . .
C22 C21 C16 119.88(12) . .
C23 C22 O4 122.86(12) . .
C23 C22 C21 119.13(12) . .
O4 C22 C21 118.01(11) . .
C22 C23 C14 120.96(12) . .
C22 C23 C24 133.40(12) . .
C14 C23 C24 105.64(11) . .
N4 C24 N3 127.40(13) . .
N4 C24 C23 122.40(12) . .
N3 C24 C23 110.16(11) . .
O1 C25 C26 108.71(11) . .
O1 C25 H25A 109.9 . .
C26 C25 H25A 109.9 . .
O1 C25 H25B 109.9 . .
C26 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
C25 C26 C27 113.68(12) . .
C25 C26 H26A 108.8 . .
C27 C26 H26A 108.8 . .
C25 C26 H26B 108.8 . .
C27 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C28 C27 C26 112.40(13) . .
C28 C27 H27A 109.1 . .
C26 C27 H27A 109.1 . .
C28 C27 H27B 109.1 . .
C26 C27 H27B 109.1 . .
H27A C27 H27B 107.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O2 C29 C30 108.53(11) . .
O2 C29 H29A 110.0 . .
C30 C29 H29A 110.0 . .
O2 C29 H29B 110.0 . .
C30 C29 H29B 110.0 . .
H29A C29 H29B 108.4 . .
C29 C30 C31 111.63(12) . .
C29 C30 H30A 109.3 . .
C31 C30 H30A 109.3 . .
C29 C30 H30B 109.3 . .
C31 C30 H30B 109.3 . .
H30A C30 H30B 108.0 . .
C32 C31 C30 112.04(14) . .
C32 C31 H31A 109.2 . .
C30 C31 H31A 109.2 . .
C32 C31 H31B 109.2 . .
C30 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O3 C33 C34 109.86(12) . .
O3 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
O3 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
C33 C34 C35 114.04(12) . .
C33 C34 H34A 108.7 . .
C35 C34 H34A 108.7 . .
C33 C34 H34B 108.7 . .
C35 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
C36 C35 C34 112.92(13) . .
C36 C35 H35A 109.0 . .
C34 C35 H35A 109.0 . .
C36 C35 H35B 109.0 . .
C34 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O4 C37 C38 109.03(11) . .
O4 C37 H37A 109.9 . .
C38 C37 H37A 109.9 . .
O4 C37 H37B 109.9 . .
C38 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
C37 C38 C39 111.76(11) . .
C37 C38 H38A 109.3 . .
C39 C38 H38A 109.3 . .
C37 C38 H38B 109.3 . .
C39 C38 H38B 109.3 . .
H38A C38 H38B 107.9 . .
C38 C39 C40 111.80(12) . .
C38 C39 H39A 109.3 . .
C40 C39 H39A 109.3 . .
C38 C39 H39B 109.3 . .
C40 C39 H39B 109.3 . .
H39A C39 H39B 107.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C2S C1S C6S 120.0 . .
C2S C1S C7S 119.3(3) . .
C6S C1S C7S 120.7(3) . .
C3S C2S C1S 120.0 . .
C3S C2S H2SA 120.0 . .
C1S C2S H2SA 120.0 . .
C2S C3S C4S 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4SA 120.0 . .
C3S C4S H4SA 120.0 . .
C4S C5S C6S 120.0 . .
C4S C5S H5SA 120.0 . .
C6S C5S H5SA 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6SA 120.0 . .
C1S C6S H6SA 120.0 . .
C2SB C1SB C6SB 120.0 . .
C2SB C1SB C7SB 120.0(7) . .
C6SB C1SB C7SB 120.0(7) . .
C3SB C2SB C1SB 120.0 . .
C3SB C2SB H2S 120.0 . .
C1SB C2SB H2S 120.0 . .
C2SB C3SB C4SB 120.0 . .
C2SB C3SB H3S 120.0 . .
C4SB C3SB H3S 120.0 . .
C5SB C4SB C3SB 120.0 . .
C5SB C4SB H4S 120.0 . .
C3SB C4SB H4S 120.0 . .
C4SB C5SB C6SB 120.0 . .
C4SB C5SB H5S 120.0 . .
C6SB C5SB H5S 120.0 . .
C5SB C6SB C1SB 120.0 . .
C5SB C6SB H6S 120.0 . .
C1SB C6SB H6S 120.0 . .
C1SB C7SB H7SA 109.5 . .
C1SB C7SB H7SB 109.5 . .
H7SA C7SB H7SB 109.5 . .
C1SB C7SB H7SC 109.5 . .
H7SA C7SB H7SC 109.5 . .
H7SB C7SB H7SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.3710(16) .
O1 C25 1.4493(16) .
O2 C10 1.3731(16) .
O2 C29 1.4549(17) .
O3 C15 1.3694(15) .
O3 C33 1.4543(17) .
O4 C22 1.3779(15) .
O4 C37 1.4397(16) .
N1 C12 1.3680(17) 3_556
N1 C1 1.3698(17) .
N1 H1N 0.8800 .
N2 C12 1.3175(17) .
N2 C13 1.3336(16) .
N3 C13 1.3666(17) .
N3 C24 1.3686(16) .
N4 C1 1.3190(18) .
N4 C24 1.3395(17) .
C1 C2 1.4605(18) .
C2 C3 1.3817(17) .
C2 C11 1.4257(19) 3_556
C3 C4 1.4208(18) .
C4 C5 1.4222(17) .
C4 C9 1.4277(19) 3_556
C5 C6 1.3681(19) .
C5 H5 0.9500 .
C6 C7 1.409(2) 3_556
C6 H6 0.9500 .
C7 C8 1.3722(18) .
C7 C6 1.409(2) 3_556
C7 H7 0.9500 .
C8 C9 1.4187(18) .
C8 H8 0.9500 .
C9 C10 1.4246(17) .
C9 C4 1.4277(19) 3_556
C10 C11 1.3771(18) .
C11 C2 1.4257(19) 3_556
C11 C12 1.4590(17) .
C12 N1 1.3680(17) 3_556
C13 C14 1.4583(18) .
C14 C15 1.3749(19) .
C14 C23 1.4303(17) .
C15 C16 1.4241(18) .
C16 C17 1.4150(19) .
C16 C21 1.4344(18) .
C17 C18 1.367(2) .
C17 H17 0.9500 .
C18 C19 1.412(2) .
C18 H18 0.9500 .
C19 C20 1.369(2) .
C19 H19 0.9500 .
C20 C21 1.4170(18) .
C20 H20 0.9500 .
C21 C22 1.4225(19) .
C22 C23 1.3741(18) .
C23 C24 1.4611(19) .
C25 C26 1.510(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.5244(19) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.517(2) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.505(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.520(2) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.518(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.514(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.522(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.521(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.5091(18) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.5244(19) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.5257(19) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.492(5) .
C2S C3S 1.3900 .
C2S H2SA 0.9500 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C4S H4SA 0.9500 .
C5S C6S 1.3900 .
C5S H5SA 0.9500 .
C6S H6SA 0.9500 .
C1SB C2SB 1.3900 .
C1SB C6SB 1.3900 .
C1SB C7SB 1.513(15) .
C2SB C3SB 1.3900 .
C2SB H2S 0.9500 .
C3SB C4SB 1.3900 .
C3SB H3S 0.9500 .
C4SB C5SB 1.3900 .
C4SB H4S 0.9500 .
C5SB C6SB 1.3900 .
C5SB H5S 0.9500 .
C6SB H6S 0.9500 .
C7S H7SD 0.9800 .
C7S H7SE 0.9800 .
C7S H7SF 0.9800 .
C7SB H7SA 0.9800 .
C7SB H7SB 0.9800 .
C7SB H7SC 0.9800 .
