#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:18:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179530 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342735.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_4342735
loop_
_publ_author_name
'Wu, Xue-Ru'
'Shi, Hai-Yan'
'Wei, Rong-Jia'
'Li, Jia'
'Zheng, Lan-Sun'
'Tao, Jun'
_publ_section_title
;
 Coligand and Solvent Effects on the Architectures and Spin-Crossover
 Properties of (4,4)-Connected Iron(II) Coordination Polymers.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3773
_journal_page_last               3780
_journal_paper_doi               10.1021/ic5029542
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C40 H52 B2 Fe N6 O5'
_chemical_formula_weight         774.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.704(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1404(8)
_cell_length_b                   15.4361(5)
_cell_length_c                   20.5104(8)
_cell_measurement_temperature    153(2)
_cell_volume                     4349.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15380
_diffrn_reflns_theta_full        65.53
_diffrn_reflns_theta_max         65.53
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.7434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) 
(compiled Apr 27 2007,17:53:11) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7259
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0760
_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)+(0.1109P)²+11.6399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2250
_reflns_number_gt                5458
_reflns_number_total             7259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5029542_si_002.cif
_cod_data_source_block           complex_8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4342731--4342736.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4342735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.28297(4) 0.21363(4) 0.26206(3) 0.0184(2) Uani 1 1 d . . .
N2 N 0.4106(2) 0.2170(2) 0.32984(16) 0.0205(7) Uani 1 1 d . . .
N3 N 0.1538(2) 0.2143(2) 0.19520(17) 0.0207(7) Uani 1 1 d . . .
N1 N 0.2843(2) 0.0840(2) 0.26180(16) 0.0217(7) Uani 1 1 d . . .
N4 N 0.2832(2) 0.3436(2) 0.26193(16) 0.0220(7) Uani 1 1 d . . .
N5 N 0.2146(3) 0.2138(2) 0.33340(17) 0.0221(8) Uani 1 1 d . . .
N6 N 0.3480(2) 0.2139(2) 0.18871(17) 0.0214(8) Uani 1 1 d . . .
B1 B 0.4138(5) 0.2129(5) 0.0741(3) 0.0493(17) Uani 1 1 d . . .
H1A H 0.3576 0.2134 0.0355 0.074 Uiso 1 1 calc R . .
H1B H 0.4525 0.1606 0.0725 0.074 Uiso 1 1 calc R . .
H1C H 0.4540 0.2642 0.0726 0.074 Uiso 1 1 calc R . .
B2 B 0.1029(7) 0.2229(5) 0.4246(4) 0.066(2) Uani 1 1 d . . .
H2A H 0.1124 0.2792 0.4474 0.099 Uiso 1 1 calc R . .
H2B H 0.1202 0.1764 0.4578 0.099 Uiso 1 1 calc R . .
H2C H 0.0345 0.2168 0.4006 0.099 Uiso 1 1 calc R . .
C1B C 0.4913(3) 0.1773(3) 0.3194(2) 0.0272(10) Uani 1 1 d . . .
H1BA H 0.4853 0.1436 0.2799 0.033 Uiso 1 1 calc R . .
C1A C 0.5809(3) 0.1834(3) 0.3628(2) 0.0323(11) Uani 1 1 d . . .
H1AA H 0.6350 0.1543 0.3528 0.039 Uiso 1 1 calc R . .
C3 C 0.5934(3) 0.2319(3) 0.4217(2) 0.0267(10) Uani 1 1 d . . .
C4 C 0.5101(3) 0.2716(3) 0.4331(2) 0.0291(10) Uani 1 1 d . . .
H4 H 0.5139 0.3047 0.4727 0.035 Uiso 1 1 calc R . .
C5 C 0.4226(3) 0.2627(3) 0.3872(2) 0.0267(10) Uani 1 1 d . . .
H5 H 0.3672 0.2905 0.3963 0.032 Uiso 1 1 calc R . .
C6 C 0.0521(3) 0.2680(3) 0.0924(2) 0.0288(10) Uani 1 1 d . . .
H6 H 0.0469 0.3009 0.0526 0.035 Uiso 1 1 calc R . .
C7 C 0.1400(3) 0.2614(3) 0.1376(2) 0.0283(10) Uani 1 1 d . . .
H7 H 0.1942 0.2911 0.1284 0.034 Uiso 1 1 calc R . .
C8 C -0.0305(3) 0.2266(3) 0.1045(2) 0.0253(9) Uani 1 1 d . . .
C9 C -0.0150(3) 0.1760(3) 0.1626(2) 0.0296(10) Uani 1 1 d . . .
H9 H -0.0676 0.1444 0.1725 0.035 Uiso 1 1 calc R . .
C10 C 0.0758(3) 0.1715(3) 0.2054(2) 0.0276(10) Uani 1 1 d . . .
H10 H 0.0838 0.1363 0.2443 0.033 Uiso 1 1 calc R . .
C11 C 0.6979(3) 0.2540(3) 0.5377(2) 0.0323(11) Uani 1 1 d . . .
H11 H 0.6409 0.2547 0.5546 0.039 Uiso 1 1 calc R . .
C12 C 0.7872(3) 0.2650(3) 0.5812(2) 0.0311(10) Uani 1 1 d . . .
H12 H 0.7910 0.2738 0.6276 0.037 Uiso 1 1 calc R . .
C13 C -0.1273(3) 0.2365(3) 0.0580(2) 0.0272(10) Uani 1 1 d . . .
C14 C -0.1359(3) 0.2488(4) -0.0105(2) 0.0366(12) Uani 1 1 d . . .
H14 H -0.0790 0.2499 -0.0276 0.044 Uiso 1 1 calc R . .
C15 C 0.7742(3) 0.2406(4) 0.4462(2) 0.0366(12) Uani 1 1 d . . .
H15 H 0.7703 0.2323 0.3997 0.044 Uiso 1 1 calc R . .
C16 C 0.6891(3) 0.2417(3) 0.4689(2) 0.0288(10) Uani 1 1 d . . .
C17 C 0.3624(3) 0.3901(3) 0.2578(2) 0.0282(10) Uani 1 1 d . . .
H17 H 0.4192 0.3598 0.2537 0.034 Uiso 1 1 calc R . .
C18 C 0.3649(3) 0.4793(3) 0.2592(2) 0.0304(10) Uani 1 1 d . . .
H18 H 0.4234 0.5088 0.2579 0.037 Uiso 1 1 calc R . .
C19 C 0.2823(3) 0.5265(3) 0.2624(2) 0.0249(9) Uani 1 1 d . . .
C20 C 0.2000(3) 0.4786(3) 0.2656(2) 0.0322(10) Uani 1 1 d . . .
H20 H 0.1414 0.5076 0.2674 0.039 Uiso 1 1 calc R . .
C21 C 0.2034(3) 0.3896(3) 0.2660(2) 0.0301(10) Uani 1 1 d . . .
H21 H 0.1467 0.3587 0.2694 0.036 Uiso 1 1 calc R . .
C22 C 0.3126(3) 0.0376(3) 0.3190(2) 0.0288(10) Uani 1 1 d . . .
H22 H 0.3312 0.0680 0.3603 0.035 Uiso 1 1 calc R . .
C23 C 0.2583(3) 0.0385(3) 0.2039(2) 0.0287(10) Uani 1 1 d . . .
H23 H 0.2400 0.0695 0.1628 0.034 Uiso 1 1 calc R . .
C24 C 0.2570(4) -0.0513(3) 0.2019(2) 0.0320(11) Uani 1 1 d . . .
H24 H 0.2368 -0.0804 0.1601 0.038 Uiso 1 1 calc R . .
C25 C 0.2853(3) -0.0987(3) 0.2611(2) 0.0275(10) Uani 1 1 d . . .
C26 C 0.3158(3) -0.0518(3) 0.3204(2) 0.0312(10) Uani 1 1 d . . .
H26 H 0.3387 -0.0813 0.3618 0.037 Uiso 1 1 calc R . .
C27 C 0.2027(4) -0.2407(3) 0.2258(2) 0.0292(10) Uani 1 1 d . . .
H27 H 0.1479 -0.2100 0.2007 0.035 Uiso 1 1 calc R . .
C28 C 0.2012(3) 0.6694(3) 0.2271(2) 0.0273(10) Uani 1 1 d . . .
H28 H 0.1448 0.6393 0.2034 0.033 Uiso 1 1 calc R . .
C29 C 0.2817(3) 0.6227(3) 0.2629(2) 0.0267(10) Uani 1 1 d . . .
C30 C 0.3623(3) 0.6687(3) 0.2986(2) 0.0275(10) Uani 1 1 d . . .
H30 H 0.4174 0.6380 0.3235 0.033 Uiso 1 1 calc R . .
C31 C 0.3633(4) 0.7582(3) 0.2982(2) 0.0282(10) Uani 1 1 d . . .
H31 H 0.4185 0.7883 0.3235 0.034 Uiso 1 1 calc R . .
C32 C 0.2840(3) -0.1948(3) 0.2611(2) 0.0264(10) Uani 1 1 d . . .
C33 C 0.1697(4) 0.2171(3) 0.3731(2) 0.0312(11) Uani 1 1 d . . .
C34 C 0.3773(3) 0.2134(3) 0.1412(2) 0.0287(10) Uani 1 1 d . . .
C35 C 0.355(2) 0.0708(12) 0.4936(7) 0.312(13) Uani 1 1 d DU . .
H35A H 0.3019 0.0821 0.4535 0.374 Uiso 1 1 calc R . .
H35B H 0.3973 0.1224 0.5047 0.374 Uiso 1 1 calc R . .
C36 C 0.314(2) 0.0342(11) 0.5598(14) 0.383(16) Uani 1 1 d U . .
H36A H 0.2725 0.0784 0.5731 0.574 Uiso 1 1 calc R . .
H36B H 0.3694 0.0220 0.5974 0.574 Uiso 1 1 calc R . .
H36C H 0.2762 -0.0189 0.5470 0.574 Uiso 1 1 calc R . .
C39 C 0.3124(16) 0.5158(7) 0.5175(7) 0.213(10) Uani 1 1 d . . .
H39A H 0.2828 0.5738 0.5189 0.255 Uiso 1 1 calc R . .
H39B H 0.3758 0.5154 0.5508 0.255 Uiso 1 1 calc R . .
C40 C 0.3279(14) 0.5016(7) 0.4532(5) 0.199(9) Uani 1 1 d . . .
H40A H 0.3705 0.5470 0.4428 0.298 Uiso 1 1 calc R . .
H40B H 0.2654 0.5030 0.4200 0.298 Uiso 1 1 calc R . .
H40C H 0.3586 0.4449 0.4519 0.298 Uiso 1 1 calc R . .
O1 O 0.409(2) -0.0069(16) 0.4879(12) 0.498(18) Uani 1 1 d DU . .
H1 H 0.4368 -0.0014 0.4564 0.746 Uiso 1 1 calc R . .
O3 O 0.2505(6) 0.4520(5) 0.5357(4) 0.141(3) Uani 1 1 d . . .
H3C H 0.2763 0.4030 0.5360 0.211 Uiso 1 1 calc R . .
O4 O 0.0149(9) 0.9011(8) 0.1391(6) 0.234(5) Uani 1 1 d D . .
O5 O 0.0365(17) 1.0186(9) 0.0337(8) 0.359(12) Uani 1 1 d D . .
C37 C 0.0574(9) 0.5759(7) 0.8110(7) 0.080(2) Uani 0.606(8) 1 d PD A 2
H37A H 0.0021 0.6165 0.8072 0.096 Uiso 0.606(8) 1 calc PR A 2
H37B H 0.1176 0.6089 0.8114 0.096 Uiso 0.606(8) 1 calc PR A 2
C38 C 0.0683(10) 0.5207(8) 0.8675(8) 0.080(2) Uani 0.606(8) 1 d P A 2
H38A H 0.0823 0.5556 0.9086 0.121 Uiso 0.606(8) 1 calc PR A 2
H38B H 0.1221 0.4803 0.8686 0.121 Uiso 0.606(8) 1 calc PR A 2
H38C H 0.0080 0.4880 0.8645 0.121 Uiso 0.606(8) 1 calc PR A 2
O2 O 0.0390(6) 0.5138(5) 0.7611(5) 0.080(2) Uani 0.606(8) 1 d PD A 2
H2 H 0.0149 0.5375 0.7240 0.121 Uiso 0.606(8) 1 calc PR A 2
O2' O 0.0059(9) 0.4431(8) 0.8382(7) 0.091(5) Uani 0.394(8) 1 d PDU A 3
H2' H 0.0497 0.4496 0.8171 0.136 Uiso 0.394(8) 1 calc PR A 3
C37' C 0.014(2) 0.5143(19) 0.8908(16) 0.152(9) Uani 0.394(8) 1 d PDU A 3
H37C H 0.0005 0.5693 0.8654 0.183 Uiso 0.394(8) 1 calc PR A 3
H37D H -0.0405 0.5051 0.9123 0.183 Uiso 0.394(8) 1 calc PR A 3
C38' C 0.100(3) 0.532(2) 0.9458(19) 0.206(13) Uani 0.394(8) 1 d PDU A 3
H38D H 0.0891 0.5076 0.9877 0.310 Uiso 0.394(8) 1 calc PR A 3
H38E H 0.1102 0.5943 0.9507 0.310 Uiso 0.394(8) 1 calc PR A 3
H38F H 0.1574 0.5044 0.9357 0.310 Uiso 0.394(8) 1 calc PR A 3
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'
B B 0.0090 0.0039 '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'
Fe Fe -1.1336 3.1974 '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
N5 Fe1 N6 178.37(14) . .
N5 Fe1 N1 90.57(14) . .
N6 Fe1 N1 89.64(14) . .
N5 Fe1 N2 90.26(14) . .
N6 Fe1 N2 91.36(14) . .
N1 Fe1 N2 91.15(14) . .
N5 Fe1 N4 90.06(14) . .
N6 Fe1 N4 89.75(14) . .
N1 Fe1 N4 179.29(15) . .
N2 Fe1 N4 88.50(14) . .
N5 Fe1 N3 88.85(14) . .
N6 Fe1 N3 89.53(14) . .
N1 Fe1 N3 90.61(14) . .
N2 Fe1 N3 178.03(14) . .
N4 Fe1 N3 89.75(13) . .
C5 N2 C1B 116.0(4) . .
C5 N2 Fe1 121.7(3) . .
C1B N2 Fe1 122.2(3) . .
C10 N3 C7 116.4(4) . .
C10 N3 Fe1 122.6(3) . .
C7 N3 Fe1 121.0(3) . .
C22 N1 C23 116.6(4) . .
C22 N1 Fe1 121.9(3) . .
C23 N1 Fe1 121.4(3) . .
C17 N4 C21 116.2(4) . .
C17 N4 Fe1 122.2(3) . .
C21 N4 Fe1 121.5(3) . .
C33 N5 Fe1 175.6(4) . .
C34 N6 Fe1 173.2(3) . .
N2 C1B C1A 123.4(4) . .
C1B C1A C3 120.4(4) . .
C4 C3 C1A 116.2(4) . .
C4 C3 C16 121.6(4) . .
C1A C3 C16 122.1(4) . .
C5 C4 C3 120.0(4) . .
N2 C5 C4 123.9(4) . .
C7 C6 C8 120.4(4) . .
N3 C7 C6 123.3(4) . .
C9 C8 C6 115.9(4) . .
C9 C8 C13 122.8(4) . .
C6 C8 C13 121.3(4) . .
C10 C9 C8 120.4(4) . .
N3 C10 C9 123.5(4) . .
C12 C11 C16 121.3(4) . .
C11 C12 C13 120.8(4) . 4_666
C14 C13 C12 117.9(4) . 4_465
C14 C13 C8 120.7(4) . .
C12 C13 C8 121.4(4) 4_465 .
C15 C14 C13 120.9(4) 4_465 .
C14 C15 C16 121.5(4) 4_666 .
C15 C16 C11 117.6(4) . .
C15 C16 C3 120.7(4) . .
C11 C16 C3 121.7(4) . .
N4 C17 C18 123.3(4) . .
C17 C18 C19 120.3(4) . .
C18 C19 C20 116.5(4) . .
C18 C19 C29 121.9(4) . .
C20 C19 C29 121.6(4) . .
C21 C20 C19 120.1(4) . .
N4 C21 C20 123.5(4) . .
N1 C22 C26 123.4(4) . .
N1 C23 C24 123.0(4) . .
C23 C24 C25 120.0(4) . .
C24 C25 C26 117.0(4) . .
C24 C25 C32 121.6(4) . .
C26 C25 C32 121.4(4) . .
C22 C26 C25 119.9(4) . .
C28 C27 C32 120.8(4) 1_545 .
C27 C28 C29 120.7(4) 1_565 .
C30 C29 C28 118.4(4) . .
C30 C29 C19 120.5(4) . .
C28 C29 C19 121.1(4) . .
C31 C30 C29 120.9(4) . .
C30 C31 C32 120.9(4) . 1_565
C27 C32 C31 118.3(4) . 1_545
C27 C32 C25 121.1(4) . .
C31 C32 C25 120.6(4) 1_545 .
N5 C33 B2 176.9(6) . .
N6 C34 B1 177.9(5) . .
O1 C35 C36 94.3(18) . .
C40 C39 O3 112.3(13) . .
O2 C37 C38 98.8(10) . .
C38' C37' O2' 126(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.935(4) .
Fe1 N6 1.940(4) .
Fe1 N1 2.001(3) .
Fe1 N2 2.001(3) .
Fe1 N4 2.007(4) .
Fe1 N3 2.007(3) .
N2 C5 1.348(5) .
N2 C1B 1.355(6) .
N3 C10 1.344(5) .
N3 C7 1.361(5) .
N1 C22 1.352(5) .
N1 C23 1.353(5) .
N4 C17 1.349(5) .
N4 C21 1.351(6) .
N5 C33 1.146(6) .
N6 C34 1.146(6) .
B1 C34 1.580(7) .
B2 C33 1.579(8) .
C1B C1A 1.369(6) .
C1A C3 1.396(6) .
C3 C4 1.396(6) .
C3 C16 1.474(6) .
C4 C5 1.373(6) .
C6 C7 1.367(6) .
C6 C8 1.404(6) .
C8 C9 1.397(6) .
C8 C13 1.480(6) .
C9 C10 1.375(6) .
C11 C12 1.373(7) .
C11 C16 1.399(6) .
C12 C13 1.401(6) 4_666
C13 C14 1.395(6) .
C13 C12 1.401(6) 4_465
C14 C15 1.377(7) 4_465
C15 C14 1.377(7) 4_666
C15 C16 1.390(6) .
C17 C18 1.377(6) .
C18 C19 1.392(6) .
C19 C20 1.392(6) .
C19 C29 1.485(6) .
C20 C21 1.376(6) .
C22 C26 1.380(6) .
C23 C24 1.386(6) .
C24 C25 1.393(6) .
C25 C26 1.394(6) .
C25 C32 1.484(6) .
C27 C28 1.387(7) 1_545
C27 C32 1.397(6) .
C28 C27 1.387(7) 1_565
C28 C29 1.400(6) .
C29 C30 1.394(6) .
C30 C31 1.383(6) .
C31 C32 1.399(6) 1_565
C32 C31 1.399(6) 1_545
C35 O1 1.439(16) .
C35 C36 1.69(3) .
C39 C40 1.405(15) .
C39 O3 1.424(16) .
O5 O5 1.62(3) 3_575
C37 O2 1.381(11) .
C37 C38 1.418(19) .
O2' C37' 1.525(17) .
C37' C38' 1.470(19) .
