#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/65/2006503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006503
loop_
_publ_author_name
'Senge, Mathias O.'
'Smith, Kevin M.'
_publ_section_title
;
 Structure and Conformation of Photosynthetic Pigments and Related
 Compounds. 10. Comparison of a Phytochlorin and Phytoporphyrin Derived
 from Chlorophyll a
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1314
_journal_page_last               1318
_journal_paper_doi               10.1107/S0108270197003648
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C33 H40 N4'
_chemical_formula_moiety         'C33 H40 N4'
_chemical_formula_structural     'C33 H40 N4'
_chemical_formula_sum            'C33 H40 N4'
_chemical_formula_weight         492.69
_chemical_name_common            'compound (1)'
_chemical_name_systematic
;
 13¹-Deoxo-17-depropionic acid-17-propionyl-phytochlorin
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.875(3)
_cell_length_b                   24.756(10)
_cell_length_c                   14.582(6)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    126(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     2755.2(19)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1990)'
_computing_data_reduction
'XDISK (Siemens, 1989), SHELXTL-Plus (Sheldrick, 1994)'
_computing_molecular_graphics    'XP (Siemens, 1994), SHELXTL-Plus'
_computing_publication_material  'XCIF, SHELXTL-Plus'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      126(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'ω 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6946
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   '\DF (XABS; Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details 'not determined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_obs          .0576
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0596P)²+0.8366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1397
_refine_ls_wR_factor_obs         .1257
_reflns_number_observed          4933
_reflns_number_total             6474
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1193.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (65 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'n/d' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N21 .9848(4) .30089(13) .5262(2) .0231(7) Uani d . 1 . N
H21A .8902(4) .31289(13) .5414(2) .028 Uiso calc R 1 . H
N22 .7200(4) .38799(13) .4484(2) .0247(7) Uani d . 1 . N
N23 .5542(4) .36850(12) .5865(2) .0216(7) Uani d . 1 . N
H23A .6460(4) .35803(12) .5668(2) .026 Uiso calc R 1 . H
N24 .8078(4) .27750(12) .6758(2) .0217(7) Uani d . 1 . N
C1 1.0895(5) .2598(2) .5723(3) .0246(8) Uani d . 1 . C
C2 1.2264(5) .2525(2) .5244(3) .0239(8) Uani d . 1 . C
C2A 1.3689(6) .2109(2) .5487(3) .0309(9) Uani d . 1 . C
H2AA 1.3546(6) .1895(2) .6028(3) .037 Uiso calc R 1 . H
H2AB 1.4832(6) .2290(2) .5649(3) .037 Uiso calc R 1 . H
H2AC 1.3621(6) .1871(2) .4942(3) .037 Uiso calc R 1 . H
C3 1.2034(5) .2898(2) .4527(3) .0237(8) Uani d . 1 . C
C3A 1.3181(5) .2981(2) .3861(3) .0296(9) Uani d . 1 . C
H3AA 1.4411(5) .2908(2) .4200(3) .036 Uiso calc R 1 . H
H3AB 1.3105(5) .3364(2) .3657(3) .036 Uiso calc R 1 . H
C3B 1.2697(6) .2622(2) .2988(3) .0324(10) Uani d . 1 . C
H3BA 1.3493(6) .2695(2) .2581(3) .039 Uiso calc R 1 . H
H3BB 1.1490(6) .2698(2) .2639(3) .039 Uiso calc R 1 . H
H3BC 1.2798(6) .2242(2) .3182(3) .039 Uiso calc R 1 . H
C4 1.0486(5) .3206(2) .4529(3) .0229(8) Uani d . 1 . C
C5 .9739(5) .3607(2) .3890(3) .0264(8) Uani d . 1 . C
H5A 1.0328(5) .3682(2) .3409(3) .032 Uiso calc R 1 . H
C6 .8231(5) .3917(2) .3860(3) .0250(8) Uani d . 1 . C
C7 .7549(6) .4329(2) .3134(3) .0297(9) Uani d . 1 . C
C7A .8346(6) .4483(2) .2334(3) .0381(11) Uani d . 1 . C
H7AA .9390(6) .4262(2) .2362(3) .046 Uiso calc R 1 . H
H7AB .8675(6) .4866(2) .2391(3) .046 Uiso calc R 1 . H
H7AC .7492(6) .4422(2) .1730(3) .046 Uiso calc R 1 . H
C8 .6093(6) .4539(2) .3347(3) .0288(9) Uani d . 1 . C
C8A .4904(7) .4981(2) .2844(3) .0387(11) Uani d . 1 . C
H8AA .4980(7) .4997(2) .2177(3) .046 Uiso calc R 1 . H
H8AB .3679(7) .4893(2) .2845(3) .046 Uiso calc R 1 . H
C8B .5356(8) .5527(2) .3291(4) .0545(15) Uani d . 1 . C
H8BA .4547(8) .5798(2) .2937(4) .065 Uiso calc R 1 . H
H8BB .6559(8) .5622(2) .3279(4) .065 Uiso calc R 1 . H
H8BC .5256(8) .5517(2) .3947(4) .065 Uiso calc R 1 . H
C9 .5902(5) .4258(2) .4195(3) .0269(9) Uani d . 1 . C
C10 .4552(6) .4359(2) .4659(3) .0278(9) Uani d . 1 . C
H10A .3720(6) .4632(2) .4409(3) .033 Uiso calc R 1 . H
C11 .4369(5) .40848(15) .5454(3) .0215(8) Uani d . 1 . C
C12 .3077(5) .4137(2) .6007(3) .0254(8) Uani d . 1 . C
C12A .1558(6) .4525(2) .5818(3) .0322(10) Uani d . 1 . C
H12A .1574(6) .4744(2) .5260(3) .039 Uiso calc R 1 . H
H12B .1655(6) .4762(2) .6367(3) .039 Uiso calc R 1 . H
H12C .0458(6) .4322(2) .5703(3) .039 Uiso calc R 1 . H
C13 .3520(5) .37611(15) .6721(3) .0234(8) Uani d . 1 . C
C13A .2953(5) .3542(2) .7554(3) .0266(9) Uani d . 1 . C
H13A .1763(5) .3385(2) .7360(3) .032 Uiso calc R 1 . H
H13B .2964(5) .3828(2) .8032(3) .032 Uiso calc R 1 . H
C13B .4357(6) .3097(2) .7948(3) .0288(9) Uani d . 1 . C
H13C .5001(6) .3185(2) .8604(3) .035 Uiso calc R 1 . H
H13D .3785(6) .2741(2) .7950(3) .035 Uiso calc R 1 . H
C14 .5037(5) .3482(2) .6621(3) .0227(8) Uani d . 1 . C
C15 .5614(5) .3084(2) .7298(3) .0229(8) Uani d . 1 . C
C16 .7050(5) .2749(2) .7379(3) .0232(8) Uani d . 1 . C
C17 .7634(5) .2318(2) .8131(3) .0244(8) Uani d . 1 . C
H17A .7777(5) .2481(2) .8772(3) .029 Uiso calc R 1 . H
C17A .6396(5) .1826(2) .8022(3) .0294(9) Uani d . 1 . C
H17B .5184(5) .1957(2) .7958(3) .035 Uiso calc R 1 . H
H17C .6424(5) .1633(2) .7432(3) .035 Uiso calc R 1 . H
C17B .6857(6) .1430(2) .8848(3) .0356(10) Uani d . 1 . C
H17D .6166(6) .1095(2) .8671(3) .043 Uiso calc R 1 . H
H17E .8112(6) .1334(2) .8964(3) .043 Uiso calc R 1 . H
C17C .6511(7) .1652(2) .9750(3) .0446(12) Uani d . 1 . C
H17F .6830(7) .1381(2) 1.0253(3) .053 Uiso calc R 1 . H
H17G .5265(7) .1741(2) .9645(3) .053 Uiso calc R 1 . H
H17H .7213(7) .1979(2) .9938(3) .053 Uiso calc R 1 . H
C18 .9456(5) .2161(2) .7983(3) .0255(8) Uani d . 1 . C
H18A .9534(5) .1759(2) .7926(3) .031 Uiso calc R 1 . H
C18A 1.0962(6) .2364(2) .8784(3) .0351(10) Uani d . 1 . C
H18B 1.0919(6) .2183(2) .9376(3) .042 Uiso calc R 1 . H
H18C 1.0850(6) .2755(2) .8857(3) .042 Uiso calc R 1 . H
H18D 1.2082(6) .2284(2) .8634(3) .042 Uiso calc R 1 . H
C19 .9439(5) .2425(2) .7038(3) .0232(8) Uani d . 1 . C
C20 1.0703(5) .2333(2) .6540(3) .0234(8) Uani d . 1 . C
H20A 1.1535(5) .2058(2) .6780(3) .028 Uiso calc R 1 . H
N25 .0868(4) .55642(13) .8877(2) .0243(7) Uani d . 1 . N
H25A .1787(4) .54462(13) .8695(2) .029 Uiso calc R 1 . H
N26 .3473(4) .46778(13) .9515(2) .0249(7) Uani d . 1 . N
N27 .5099(4) .49570(13) .8118(2) .0231(7) Uani d . 1 . N
H27A .4185(4) .50512(13) .8328(2) .028 Uiso calc R 1 . H
N28 .2674(4) .58996(13) .7407(2) .0237(7) Uani d . 1 . N
C21 -.0127(5) .6007(2) .8502(3) .0243(8) Uani d . 1 . C
C22 -.1505(5) .6050(2) .8975(3) .0253(8) Uani d . 1 . C
C22A -.2907(6) .6478(2) .8763(3) .0325(10) Uani d . 1 . C
H22A -.2701(6) .6719(2) .8267(3) .039 Uiso calc R 1 . H
H22B -.2873(6) .6688(2) .9337(3) .039 Uiso calc R 1 . H
H22C -.4057(6) .6306(2) .8546(3) .039 Uiso calc R 1 . H
C23 -.1334(5) .5640(2) .9619(3) .0254(8) Uani d . 1 . C
C23A -.2496(5) .5527(2) 1.0274(3) .0277(9) Uani d . 1 . C
H23B -.2465(5) .5136(2) 1.0415(3) .033 Uiso calc R 1 . H
H23C -.3717(5) .5623(2) .9951(3) .033 Uiso calc R 1 . H
C23B -.1954(7) .5841(2) 1.1201(3) .0369(11) Uani d . 1 . C
H23D -.2751(7) .5753(2) 1.1600(3) .044 Uiso calc R 1 . H
H23E -.2007(7) .6229(2) 1.1067(3) .044 Uiso calc R 1 . H
H23F -.0754(7) .5741(2) 1.1531(3) .044 Uiso calc R 1 . H
C24 .0210(5) .5332(2) .9586(3) .0242(8) Uani d . 1 . C
C25 .0936(5) .4894(2) 1.0140(3) .0260(8) Uani d . 1 . C
H25B .0334(5) .4785(2) 1.0599(3) .031 Uiso calc R 1 . H
C26 .2426(5) .4592(2) 1.0121(3) .0262(9) Uani d . 1 . C
C27 .3073(6) .4141(2) 1.0749(3) .0301(9) Uani d . 1 . C
C27A .2238(7) .3920(2) 1.1495(3) .0436(12) Uani d . 1 . C
H27B .1212(7) .4139(2) 1.1517(3) .052 Uiso calc R 1 . H
H27C .3085(7) .3932(2) 1.2112(3) .052 Uiso calc R 1 . H
H27D .1875(7) .3546(2) 1.1341(3) .052 Uiso calc R 1 . H
C28 .4536(6) .3950(2) 1.0499(3) .0288(9) Uani d . 1 . C
C28A .5630(6) .3470(2) 1.0927(3) .0351(10) Uani d . 1 . C
H28B .5932(6) .3502(2) 1.1625(3) .042 Uiso calc R 1 . H
H28C .6736(6) .3469(2) 1.0720(3) .042 Uiso calc R 1 . H
C28B .4656(7) .2935(2) 1.0635(3) .0395(11) Uani d . 1 . C
H28D .5401(7) .2633(2) 1.0925(3) .047 Uiso calc R 1 . H
H28E .4376(7) .2900(2) .9945(3) .047 Uiso calc R 1 . H
H28F .3571(7) .2932(2) 1.0849(3) .047 Uiso calc R 1 . H
C29 .4759(5) .4293(2) .9731(3) .0228(8) Uani d . 1 . C
C30 .6079(5) .4234(2) .9247(3) .0248(8) Uani d . 1 . C
H30A .6927(5) .3960(2) .9465(3) .030 Uiso calc R 1 . H
C31 .6267(5) .4540(2) .8475(3) .0242(8) Uani d . 1 . C
C32 .7550(5) .4519(2) .7921(3) .0258(8) Uani d . 1 . C
C32A .9052(6) .4125(2) .8063(3) .0315(9) Uani d . 1 . C
H32A .9023(6) .3883(2) .8591(3) .038 Uiso calc R 1 . H
H32B 1.0163(6) .4324(2) .8205(3) .038 Uiso calc R 1 . H
H32C .8947(6) .3912(2) .7486(3) .038 Uiso calc R 1 . H
C33 .7118(5) .4923(2) .7263(3) .0251(8) Uani d . 1 . C
C33A .7726(6) .5192(2) .6471(3) .0297(9) Uani d . 1 . C
H33A .7670(6) .4939(2) .5938(3) .036 Uiso calc R 1 . H
H33B .8940(6) .5328(2) .6695(3) .036 Uiso calc R 1 . H
C33B .6400(6) .5669(2) .6170(3) .0318(10) Uani d . 1 . C
H33C .7019(6) .6020(2) .6278(3) .038 Uiso calc R 1 . H
H33D .5795(6) .5640(2) .5491(3) .038 Uiso calc R 1 . H
C34 .5612(5) .5192(2) .7393(3) .0220(8) Uani d . 1 . C
C35 .5077(5) .5625(2) .6784(3) .0247(8) Uani d . 1 . C
C36 .3690(5) .5975(2) .6786(3) .0230(8) Uani d . 1 . C
C37 .3154(5) .6468(2) .6158(3) .0254(8) Uani d . 1 . C
H37A .4197(5) .6710(2) .6236(3) .031 Uiso calc R 1 . H
C37A .2480(6) .6336(2) .5110(3) .0323(10) Uani d . 1 . C
H37B .2168(6) .6677(2) .4755(3) .039 Uiso calc R 1 . H
H37C .3436(6) .6164(2) .4883(3) .039 Uiso calc R 1 . H
C37B .0897(7) .5965(2) .4890(3) .0451(12) Uani d . 1 . C
H37D -.0142(7) .6165(2) .4973(3) .054 Uiso calc R 1 . H
H37E .1104(7) .5659(2) .5342(3) .054 Uiso calc R 1 . H
C37C .0534(8) .5745(3) .3874(4) .064(2) Uani d . 1 . C
H37F -.0492(8) .5507(3) .3755(4) .077 Uiso calc R 1 . H
H37G .1554(8) .5540(3) .3794(4) .077 Uiso calc R 1 . H
H37H .0308(8) .6046(3) .3425(4) .077 Uiso calc R 1 . H
C38 .1809(5) .6747(2) .6621(3) .0259(8) Uani d . 1 . C
H38A .0697(5) .6819(2) .6131(3) .031 Uiso calc R 1 . H
C38A .2491(6) .7269(2) .7131(3) .0347(10) Uani d . 1 . C
H38B .2672(6) .7537(2) .6669(3) .042 Uiso calc R 1 . H
H38C .3605(6) .7199(2) .7591(3) .042 Uiso calc R 1 . H
H38D .1636(6) .7407(2) .7460(3) .042 Uiso calc R 1 . H
C39 .1499(5) .6310(2) .7307(3) .0232(8) Uani d . 1 . C
C40 .0208(5) .6351(2) .7800(3) .0257(8) Uani d . 1 . C
H40A -.0553(5) .6653(2) .7642(3) .031 Uiso calc R 1 . H
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 N21 C4 110.6(3) y
C6 N22 C9 105.6(3) y
C14 N23 C11 108.5(3) y
C16 N24 C19 109.0(3) y
N21 C1 C20 125.8(3) n
N21 C1 C2 106.7(3) n
C20 C1 C2 127.4(4) n
C3 C2 C1 108.2(3) n
C3 C2 C2A 126.3(4) n
C1 C2 C2A 125.5(4) n
C2 C3 C4 107.9(3) n
C2 C3 C3A 126.8(4) n
C4 C3 C3A 125.3(4) n
C3 C3A C3B 113.4(3) n
N21 C4 C5 126.8(4) n
N21 C4 C3 106.6(3) n
C5 C4 C3 126.6(3) n
C4 C5 C6 128.8(4) n
N22 C6 C5 125.4(4) n
N22 C6 C7 110.8(3) n
C5 C6 C7 123.8(4) n
C8 C7 C6 106.1(3) n
C8 C7 C7A 128.0(4) n
C6 C7 C7A 125.9(4) n
C7 C8 C9 106.3(4) n
C7 C8 C8A 128.4(4) n
C9 C8 C8A 125.3(4) n
C8B C8A C8 112.9(4) n
N22 C9 C10 124.3(4) n
N22 C9 C8 111.1(3) n
C10 C9 C8 124.6(4) n
C11 C10 C9 124.0(4) n
C10 C11 N23 121.2(3) n
C10 C11 C12 130.9(4) y
N23 C11 C12 108.0(3) y
C13 C12 C11 106.1(3) y
C13 C12 C12A 127.8(4) n
C11 C12 C12A 126.1(4) n
C12 C13 C14 108.4(3) y
C12 C13 C13A 142.1(4) y
C14 C13 C13A 109.5(3) y
C13 C13A C13B 103.1(3) y
C15 C13B C13A 107.1(3) y
N23 C14 C15 136.8(4) y
N23 C14 C13 109.0(3) y
C15 C14 C13 114.2(3) y
C16 C15 C14 127.1(4) y
C16 C15 C13B 126.8(4) y
C14 C15 C13B 106.0(3) y
N24 C16 C15 121.6(3) y
N24 C16 C17 113.0(3) y
C15 C16 C17 125.4(3) y
C16 C17 C17A 114.2(3) n
C16 C17 C18 101.7(3) y
C17A C17 C18 111.8(3) n
C17B C17A C17 113.9(4) n
C17C C17B C17A 113.2(4) n
C19 C18 C18A 112.5(3) n
C19 C18 C17 102.4(3) y
C18A C18 C17 112.4(3) n
N24 C19 C20 124.1(3) y
N24 C19 C18 112.1(3) y
C20 C19 C18 123.8(3) n
C19 C20 C1 127.6(4) n
C21 N25 C24 110.2(3) n
C26 N26 C29 105.8(3) n
C34 N27 C31 108.2(3) n
C39 N28 C36 108.8(3) n
N25 C21 C40 125.5(4) n
N25 C21 C22 107.0(3) n
C40 C21 C22 127.5(4) n
C23 C22 C21 108.6(4) n
C23 C22 C22A 127.4(4) n
C21 C22 C22A 124.0(4) n
C22 C23 C24 108.1(3) n
C22 C23 C23A 127.0(4) n
C24 C23 C23A 124.9(4) n
C23 C23A C23B 112.8(3) n
C25 C24 N25 125.5(4) n
C25 C24 C23 128.4(4) n
N25 C24 C23 106.1(3) n
C24 C25 C26 129.4(4) n
N26 C26 C25 124.9(4) n
N26 C26 C27 110.7(4) n
C25 C26 C27 124.4(4) n
C28 C27 C26 106.5(4) n
C28 C27 C27A 127.5(4) n
C26 C27 C27A 125.9(4) n
C27 C28 C29 105.8(4) n
C27 C28 C28A 126.3(4) n
C29 C28 C28A 127.9(4) n
C28 C28A C28B 111.6(4) n
N26 C29 C30 123.7(4) n
N26 C29 C28 111.2(3) n
C30 C29 C28 125.1(4) n
C31 C30 C29 126.1(4) n
C30 C31 N27 120.8(3) n
C30 C31 C32 131.4(4) n
N27 C31 C32 107.8(3) n
C33 C32 C31 106.3(3) n
C33 C32 C32A 128.3(4) n
C31 C32 C32A 125.5(4) n
C32 C33 C34 108.7(3) n
C32 C33 C33A 142.0(4) n
C34 C33 C33A 109.3(4) n
C33 C33A C33B 103.4(3) n
C35 C33B C33A 106.5(3) n
N27 C34 C35 136.8(4) n
N27 C34 C33 109.0(3) n
C35 C34 C33 114.2(3) n
C34 C35 C36 126.3(4) n
C34 C35 C33B 106.6(3) n
C36 C35 C33B 126.9(4) n
N28 C36 C35 120.3(4) n
N28 C36 C37 112.9(3) n
C35 C36 C37 126.8(3) n
C36 C37 C37A 114.1(3) n
C36 C37 C38 102.3(3) n
C37A C37 C38 115.1(3) n
C37B C37A C37 113.9(4) n
C37A C37B C37C 111.4(4) n
C38A C38 C39 112.0(3) n
C38A C38 C37 113.2(3) n
C39 C38 C37 101.8(3) n
N28 C39 C40 124.6(4) n
N28 C39 C38 112.6(3) n
C40 C39 C38 122.7(4) n
C39 C40 C21 128.7(4) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N21 C1 . 1.375(5) y
N21 C4 . 1.377(5) y
N22 C6 . 1.365(5) y
N22 C9 . 1.373(5) y
N23 C14 . 1.358(5) y
N23 C11 . 1.385(5) y
N24 C16 . 1.356(5) y
N24 C19 . 1.361(5) y
C1 C20 . 1.401(5) n
C1 C2 . 1.432(5) n
C2 C3 . 1.373(5) n
C2 C2A . 1.500(6) n
C3 C4 . 1.438(5) n
C3 C3A . 1.495(5) n
C3A C3B . 1.521(6) n
C4 C5 . 1.389(5) n
C5 C6 . 1.406(6) n
C6 C7 . 1.472(6) n
C7 C8 . 1.363(6) n
C7 C7A . 1.503(5) n
C8 C9 . 1.458(5) n
C8 C8A . 1.509(6) n
C8A C8B . 1.504(7) n
C9 C10 . 1.417(6) n
C10 C11 . 1.381(5) n
C11 C12 . 1.451(5) n
C12 C13 . 1.376(6) y
C12 C12A . 1.505(5) n
C13 C14 . 1.418(5) y
C13 C13A . 1.496(5) y
C13A C13B . 1.566(6) y
C13B C15 . 1.531(5) y
C14 C15 . 1.388(6) y
C15 C16 . 1.384(5) y
C16 C17 . 1.518(5) y
C17 C17A . 1.543(5) n
C17 C18 . 1.552(5) y
C17A C17B . 1.525(6) n
C17B C17C . 1.512(6) n
C18 C19 . 1.522(5) y
C18 C18A . 1.530(6) n
C19 C20 . 1.389(5) n
N25 C21 . 1.380(5) n
N25 C24 . 1.389(5) n
N26 C26 . 1.366(5) n
N26 C29 . 1.370(5) n
N27 C34 . 1.352(5) n
N27 C31 . 1.396(5) n
N28 C39 . 1.357(5) n
N28 C36 . 1.361(5) n
C21 C40 . 1.406(5) n
C21 C22 . 1.426(5) n
C22 C23 . 1.366(6) n
C22 C22A . 1.507(6) n
C23 C24 . 1.446(6) n
C23 C23A . 1.503(5) n
C23A C23B . 1.526(6) n
C24 C25 . 1.387(5) n
C25 C26 . 1.398(6) n
C26 C27 . 1.453(6) n
C27 C28 . 1.375(6) n
C27 C27A . 1.506(6) n
C28 C29 . 1.450(5) n
C28 C28A . 1.510(6) n
C28A C28B . 1.536(6) n
C29 C30 . 1.401(5) n
C30 C31 . 1.394(5) n
C31 C32 . 1.442(5) n
C32 C33 . 1.369(6) n
C32 C32A . 1.508(6) n
C33 C34 . 1.413(5) n
C33 C33A . 1.510(6) n
C33A C33B . 1.565(6) n
C33B C35 . 1.535(5) n
C34 C35 . 1.390(6) n
C35 C36 . 1.396(5) n
C36 C37 . 1.521(5) n
C37 C37A . 1.526(5) n
C37 C38 . 1.551(5) y
C37A C37B . 1.518(7) n
C37B C37C . 1.538(7) n
C38 C38A . 1.521(6) n
C38 C39 . 1.534(5) n
C39 C40 . 1.386(5) n
