#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/68/2006800.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_2006800
loop_
_publ_author_name
'Knobler, Carolyn B.'
'Maverick, Emily F.'
'Trueblood, Kenneth N.'
'Ho, Siew Peng'
_publ_section_title
;
 An Na⁺ Complex and a Bis-BH₃ Complex of a [1.1]Cryptahemispherand
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1827
_journal_page_last               1832
_journal_paper_doi               10.1107/S0108270197009566
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C34 H50 B2 N2 O5 , 0.5C1 H2 Cl2'
_chemical_formula_sum            'C34.5 H51 B2 Cl N2 O5'
_chemical_formula_weight         630.84
_chemical_name_systematic
;
hexahydro-{(30,31,32-trimethoxy-5,10,15-
trimethyl-22,27-dioxa-1,19-diazapentacyclo[17.5.5.1^3,7^.1^8,12^.1^13,17^]
dotriaconta-3,5,7(32),8,10,12(31),13,15,17(30)-nonaene-N¹:N¹⁹)}
-di-boron    (CH₂Cl₂ solvate)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00(4)
_cell_angle_beta                 94.43(5)
_cell_angle_gamma                90.00(5)
_cell_formula_units_Z            4
_cell_length_a                   15.605(11)
_cell_length_b                   15.799(7)
_cell_length_c                   15.023(7)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      7.5
_cell_volume                     3693(4)
_computing_cell_refinement       'Syntex (Crystal Logic) system'
_computing_data_collection       'Syntex (Crystal Logic) system'
_computing_data_reduction        'UCLA Crystallographic Package (1984)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Declercq et al., 1979)'
_diffrn_ambient_temperature      115(2)
_diffrn_measurement_device       'Syntex (Crystal Logic)'
_diffrn_measurement_method       θ/2θ
_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  'not known'
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7056
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        14
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.287
_refine_ls_extinction_coef       0.0007(5)
_refine_ls_extinction_method     'SHELXL93 (Xheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.193
_refine_ls_hydrogen_treatment
; H atoms riding; fixed C-H distances, <U^2^>(H) = 1.2U~eq~(C),
  except for CH~3~ groups, for which factor was 1.5;
  CH~3~ groups rotating about C-C or O-C bond
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.193
_refine_ls_R_factor_all          0.135
_refine_ls_R_factor_obs          .077
_refine_ls_shift/esd_max         0.335
_refine_ls_shift/esd_mean        0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.183
_refine_ls_wR_factor_obs         .158
_reflns_number_observed          3340
_reflns_number_total             6803
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1282.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (50 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (50
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (74
times).

'_geom_torsion_publ_flag' value 'No' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (92
times).

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0704P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0704P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C34.5 H51 B2 Cl1 N2 O5'
_cod_database_code               2006800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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
C1 -.1779(3) .9807(3) .4166(3) .0354(11) Uani d . 1 . C
C2 -.1606(3) 1.0384(3) .3504(3) .0390(12) Uani d . 1 . C
H2 -.1992 1.0823 .3372 .047 Uiso calc R 1 . H
C3 -.0875(3) 1.0328(3) .3032(3) .0398(12) Uani d . 1 . C
C4 -.0696(3) 1.0953(3) .2319(3) .0523(14) Uani d . 1 . C
H4A -.0940 1.1491 .2453 .078 Uiso calc R 1 . H
H4B -.0946 1.0756 .1753 .078 Uiso calc R 1 . H
H4C -.0086 1.1012 .2293 .078 Uiso calc R 1 . H
C5 -.0322(3) .9649(3) .3230(3) .0432(13) Uani d . 1 . C
H5 .0162 .9592 .2909 .052 Uiso calc R 1 . H
C6 -.0460(2) .9049(3) .3888(3) .0368(12) Uani d . 1 . C
C7 -.1194(3) .9153(3) .4358(3) .0368(11) Uani d . 1 . C
O8 -.1385(2) .8563(2) .4998(2) .0407(8) Uani d . 1 . O
C9 -.0883(3) .8656(3) .5836(3) .0500(14) Uani d . 1 . C
H9A -.1089 .8268 .6263 .075 Uiso calc R 1 . H
H9B -.0935 .9225 .6049 .075 Uiso calc R 1 . H
H9C -.0291 .8536 .5755 .075 Uiso calc R 1 . H
C10 .0062(2) .8273(3) .4049(2) .0356(11) Uani d . 1 . C
C11 .0898(2) .8257(3) .4461(2) .0370(11) Uani d . 1 . C
H11 .1176 .8765 .4606 .044 Uiso calc R 1 . H
C12 .1320(4) .7500 .4657(4) .033(2) Uani d S 1 . C
C13 .2240(4) .7500 .5106(4) .047(2) Uani d S 1 . C
H13A .2418 .8072 .5233 .071 Uiso calc PR .50 . H
H13B .2622 .7244 .4713 .071 Uiso calc PR .50 . H
H13C .2253 .7184 .5652 .071 Uiso calc PR .50 . H
C16 -.0326(4) .7500 .3841(4) .038(2) Uani d S 1 . C
O17 -.1156(2) .7500 .3422(2) .0421(12) Uani d S 1 . O
C18 -.1142(4) .7500 .2468(4) .052(2) Uani d S 1 . C
H18A -.1721 .7500 .2200 .078 Uiso calc SR 1 . H
H18B -.0848 .7004 .2283 .078 Uiso calc PR .50 . H
C28 -.2586(2) .9844(3) .4652(3) .0403(12) Uani d . 1 . C
H28A -.2744 1.0433 .4718 .048 Uiso calc R 1 . H
H28B -.2461 .9614 .5247 .048 Uiso calc R 1 . H
N29 -.3366(2) .9365(2) .4200(2) .0376(10) Uani d . 1 . N
C30 -.3083(2) .8682(3) .3593(2) .0368(11) Uani d . 1 . C
H30A -.2779 .8251 .3951 .044 Uiso calc R 1 . H
H30B -.2683 .8923 .3199 .044 Uiso calc R 1 . H
C31 -.3820(3) .8266(3) .3026(3) .0435(12) Uani d . 1 . C
H31A -.4288 .8143 .3396 .052 Uiso calc R 1 . H
H31B -.4033 .8652 .2558 .052 Uiso calc R 1 . H
O32 -.3536(2) .7500 .2636(2) .0412(12) Uani d S 1 . O
C38 -.3873(2) .9021(3) .4934(3) .0422(13) Uani d . 1 . C
H38A -.4443 .8874 .4678 .051 Uiso calc R 1 . H
H38B -.3938 .9470 .5365 .051 Uiso calc R 1 . H
C39 -.3495(3) .8256(3) .5428(3) .0436(12) Uani d . 1 . C
H39A -.2872 .8278 .5449 .052 Uiso calc R 1 . H
H39B -.3664 .8255 .6036 .052 Uiso calc R 1 . H
O40 -.3800(3) .7500 .4975(2) .0429(12) Uani d S 1 . O
B48 -.3964(3) 1.0068(4) .3653(4) .056(2) Uani d . 1 . B
H48A -.3651 1.0310 .3189 .084 Uiso calc R 1 . H
H48B -.4115 1.0506 .4055 .084 Uiso calc R 1 . H
H48C -.4477 .9802 .3393 .084 Uiso calc R 1 . H
C1' .3418(3) .9817(3) .0836(3) .0355(11) Uani d . 1 . C
C2' .2936(3) 1.0446(3) .0381(3) .0398(12) Uani d . 1 . C
H2' .2729 1.0899 .0696 .048 Uiso calc R 1 . H
C3' .2760(3) 1.0401(3) -.0543(3) .0396(12) Uani d . 1 . C
C4' .2270(3) 1.1109(3) -.1042(3) .0556(14) Uani d . 1 . C
H4D .1925 1.1405 -.0641 .083 Uiso calc R 1 . H
H4E .1906 1.0875 -.1524 .083 Uiso calc R 1 . H
H4F .2671 1.1496 -.1277 .083 Uiso calc R 1 . H
C5' .3046(3) .9708(3) -.0993(3) .0390(12) Uani d . 1 . C
H5' .2912 .9669 -.1605 .047 Uiso calc R 1 . H
C6' .3527(3) .9064(3) -.0567(3) .0339(11) Uani d . 1 . C
C7' .3752(2) .9162(3) .0356(3) .0343(11) Uani d . 1 . C
O8' .4273(2) .8563(2) .0804(2) .0377(8) Uani d . 1 . O
C9' .5163(3) .8667(3) .0634(3) .0467(13) Uani d . 1 . C
H9D .5506 .8264 .0981 .070 Uiso calc R 1 . H
H9E .5346 .9230 .0796 .070 Uiso calc R 1 . H
H9F .5228 .8576 .0011 .070 Uiso calc R 1 . H
C10' .3757(2) .8267(3) -.1016(2) .0337(11) Uani d . 1 . C
C11' .4226(3) .8255(3) -.1777(3) .0428(12) Uani d . 1 . C
H11' .4396 .8764 -.2020 .051 Uiso calc R 1 . H
C12' .4439(4) .7500 -.2173(4) .050(2) Uani d S 1 . C
C13' .4890(6) .7500 -.3034(5) .085(3) Uani d S 1 . C
H13D .4937 .6930 -.3244 .128 Uiso calc PR .50 . H
H13D .5454 .7739 -.2925 .128 Uiso calc PR .50 . H
H13F .4564 .7831 -.3476 .128 Uiso calc PR .50 . H
C16' .3499(4) .7500 -.0682(4) .034(2) Uani d S 1 . C
O17' .2950(2) .7500 .0003(2) .0320(10) Uani d S 1 . O
C18' .2068(4) .7500 -.0343(4) .046(2) Uani d S 1 . C
H18D .1703 .7500 .0144 .070 Uiso calc SR 1 . H
H18E .1954 .7004 -.0701 .070 Uiso calc PR .50 . H
C28' .3576(2) .9820(3) .1843(2) .0392(12) Uani d . 1 . C
H28D .3625 1.0402 .2045 .047 Uiso calc R 1 . H
H28E .4122 .9545 .2003 .047 Uiso calc R 1 . H
N29' .2878(2) .9379(2) .2341(2) .0377(10) Uani d . 1 . N
C30' .2436(2) .8688(3) .1781(2) .0363(11) Uani d . 1 . C
H30D .2857 .8258 .1665 .044 Uiso calc R 1 . H
H30E .2226 .8927 .1210 .044 Uiso calc R 1 . H
C31' .1686(2) .8265(3) .2204(3) .0348(11) Uani d . 1 . C
H31D .1847 .8148 .2828 .042 Uiso calc R 1 . H
H31E .1195 .8644 .2171 .042 Uiso calc R 1 . H
O32' .1459(2) .7500 .1755(2) .0329(10) Uani d S 1 . O
C38' .3304(3) .9029(3) .3191(2) .0391(12) Uani d . 1 . C
H38D .2859 .8901 .3586 .047 Uiso calc R 1 . H
H38E .3659 .9472 .3473 .047 Uiso calc R 1 . H
C39' .3855(2) .8249(3) .3129(3) .0416(12) Uani d . 1 . C
H39D .4157 .8273 .2588 .050 Uiso calc R 1 . H
H39E .4281 .8231 .3635 .050 Uiso calc R 1 . H
O40' .3338(2) .7500 .3120(2) .0397(11) Uani d S 1 . O
B48' .2193(3) 1.0095(4) .2617(3) .0454(15) Uani d . 1 . B
H48D .1878 1.0305 .2089 .068 Uiso calc R 1 . H
H48E .2497 1.0553 .2920 .068 Uiso calc R 1 . H
H48F .1801 .9848 .3005 .068 Uiso calc R 1 . H
Cl1 .3219(2) .2500 .1705(2) .0722(11) Uani d SP .56 . Cl
Cl2 .1386(3) .2500 .1180(3) .0897(13) Uani d SP .56 . Cl
C56 .2190(8) .2500 .2073(8) .061(4) Uiso d SP .56 . C
H56D .2121 .2996 .2440 .073 Uiso calc PR .28 . H
Cl3 .0079(6) -.0628(4) .0407(6) .099(3) Uiso d PD .23 . Cl
Cl4 -.0143(5) .1070(4) -.0374(5) .086(2) Uiso d PD .23 . Cl
C57 .0581(7) .0328(7) .0141(15) .072(7) Uiso d PD .23 . C
H57D .1028 .0208 -.0256 .086 Uiso calc PR .23 . H
H57E .0853 .0574 .0683 .086 Uiso calc PR .23 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C7 . 118.2(4) no
C2 C1 C28 . 122.6(4) no
C7 C1 C28 . 119.2(4) no
C1 C2 C3 . 122.4(4) no
C2 C3 C4 . 121.9(4) no
C2 C3 C5 . 117.2(4) no
C4 C3 C5 . 120.8(4) no
C3 C5 C6 . 123.0(4) no
C5 C6 C7 . 117.0(4) no
C5 C6 C10 . 124.2(4) no
C7 C6 C10 . 118.4(4) no
C1 C7 C6 . 122.0(4) no
C1 C7 O8 . 118.0(4) no
C6 C7 O8 . 119.9(4) no
C7 O8 C9 . 114.0(3) no
C6 C10 C11 . 124.7(4) no
C6 C10 C16 . 117.8(4) no
C11 C10 C16 . 117.4(4) no
C10 C11 C12 . 121.3(4) no
C11 C12 C13 . 120.3(3) no
C11 C12 C11 4_575 119.3(4) no
C10 C16 O17 . 118.4(3) no
C10 C16 C10 4_575 123.2(4) no
C16 O17 C18 . 111.5(3) no
C1 C28 N29 . 115.3(3) no
C28 N29 C30 . 111.2(3) no
C28 N29 C38 . 107.1(3) no
C28 N29 B48 . 106.7(3) no
C30 N29 C38 . 112.5(3) no
C30 N29 B48 . 111.5(3) no
C38 N29 B48 . 107.6(3) no
N29 C30 C31 . 113.8(3) no
C30 C31 O32 . 110.4(3) no
C31 O32 C31 4_575 115.7(3) no
N29 C38 C39 . 116.1(3) no
C38 C39 O40 . 109.2(3) no
C39 O40 C39 4_575 112.4(3) no
C2' C1' C7' . 119.2(4) no
C2' C1' C28' . 121.9(4) no
C7' C1' C28' . 118.9(4) no
C1' C2' C3' . 120.7(4) no
C2' C3' C4' . 120.5(4) no
C2' C3' C5' . 118.7(4) no
C4' C3' C5' . 120.9(4) no
C3' C5' C6' . 122.7(4) no
C5' C6' C7' . 117.1(4) no
C5' C6' C10' . 123.5(4) no
C7' C6' C10' . 119.2(4) no
C1' C7' C6' . 121.1(4) no
C1' C7' O8' . 119.2(4) no
C6' C7' O8' . 119.6(4) no
C7' O8' C9' . 111.9(3) no
C6' C10' C11' . 122.7(4) no
C6' C10' C16' . 119.4(4) no
C11' C10' C16' . 117.9(4) no
C10' C11' C12' . 121.3(4) no
C11' C12' C13' . 120.5(4) no
C11' C12' C11' 4_575 118.9(4) no
C10' C16' O17' . 118.8(3) no
C10' C16' C10' 4_575 122.3(4) no
C16' O17' C18' . 111.3(3) no
C1' C28' N29' . 114.8(3) no
C28' N29' C30' . 111.5(3) no
C28' N29' C38' . 107.3(3) no
C28' N29' B48' . 108.3(3) no
C30' N29' C38' . 111.1(3) no
C30' N29' B48' . 111.2(3) no
C38' N29' B48' . 107.2(3) no
N29' C30' C31' . 114.5(3) no
C30' C31' O32' . 110.3(3) no
C31' O32' C31' 4_575 117.2(3) no
N29' C38' C39' . 117.8(3) no
C38' C39' O40' . 110.6(3) no
C39' O40' C39' 4_575 111.5(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.391(6) no
C1 C7 . . 1.394(6) no
C1 C28 . . 1.504(5) no
C2 C3 . . 1.391(6) no
C3 C4 . . 1.499(6) no
C3 C5 . . 1.395(7) no
C5 C6 . . 1.399(6) no
C6 C7 . . 1.400(6) no
C6 C10 . . 1.482(7) no
C7 O8 . . 1.387(5) no
O8 C9 . . 1.438(5) no
C10 C11 . . 1.400(5) no
C10 C16 . . 1.388(6) no
C11 C12 . . 1.387(6) no
C12 C13 . . 1.538(8) no
C16 O17 . . 1.395(7) no
O17 C18 . . 1.434(7) no
C28 N29 . . 1.546(5) no
N29 C30 . . 1.500(5) no
N29 C38 . . 1.507(5) no
N29 B48 . . 1.632(7) no
C30 C31 . . 1.526(6) no
C31 O32 . . 1.430(5) no
C38 C39 . . 1.513(7) no
C39 O40 . . 1.438(5) no
C1' C2' . . 1.393(6) no
C1' C7' . . 1.386(6) no
C1' C28' . . 1.514(5) no
C2' C3' . . 1.396(6) no
C3' C4' . . 1.519(7) no
C3' C5' . . 1.380(7) no
C5' C6' . . 1.390(6) no
C6' C7' . . 1.414(5) no
C6' C10' . . 1.485(6) no
C7' O8' . . 1.386(5) no
O8' C9' . . 1.441(5) no
C10' C11' . . 1.404(5) no
C10' C16' . . 1.383(5) no
C11' C12' . . 1.385(6) no
C12' C13' . . 1.519(10) no
C16' O17' . . 1.389(7) no
O17' C18' . . 1.433(7) no
C28' N29' . . 1.536(5) no
N29' C30' . . 1.513(6) no
N29' C38' . . 1.498(5) no
N29' B48' . . 1.631(6) no
C30' C31' . . 1.528(6) no
C31' O32' . . 1.415(5) no
C38' C39' . . 1.510(7) no
C39' O40' . . 1.432(5) no
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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 C7 C6 . -2.0(6) no
C2 C1 C7 O8 . -177.9(4) no
C2 C1 C28 N29 . 87.5(5) no
C7 C1 C28 N29 . -90.0(5) no
C7 C1 C2 C3 . 0.1(6) no
C28 C1 C2 C3 . -177.5(4) no
C1 C2 C3 C4 . 179.9(4) no
C1 C2 C3 C5 . 1.7(7) no
C2 C3 C5 C6 . -1.8(7) no
C4 C3 C5 C6 . 180.0(4) no
C3 C5 C6 C7 . 0.0(7) no
C3 C5 C6 C10 . 173.2(4) no
C5 C6 C7 C1 . 1.9(6) no
C5 C6 C7 O8 . 177.8(4) no
C5 C6 C10 C11 . 74.2(6) no
C5 C6 C10 C16 . -111.1(5) no
C7 C6 C10 C11 . -112.7(5) no
C7 C6 C10 C16 . 62.0(6) no
C28 C1 C7 C6 . 175.7(4) no
C1 C7 C6 C10 . -171.7(4) no
C28 C1 C7 O8 . -0.3(6) no
C1 C7 O8 C9 . -105.7(4) no
C10 C6 C7 O8 . 4.1(6) no
C6 C7 O8 C9 . 78.3(5) no
C6 C10 C11 C12 . 174.4(4) no
C6 C10 C16 O17 . 5.5(6) no
C6 C10 C16 C10 4_575 -172.8(4) no
C11 C10 C16 O17 . -179.4(4) no
C11 C10 C16 C10 4_575 2.3(6) no
C16 C10 C11 C12 . -0.3(6) no
C10 C11 C12 C13 . 179.7(4) no
C10 C11 C12 C11 4_575 -1.6(6) no
C10 C16 O17 C18 . 90.8(4) no
C1 C28 N29 C30 . 23.4(5) no
C1 C28 N29 C38 . 146.6(4) no
C1 C28 N29 B48 . -98.4(4) no
C28 N29 C30 C31 . -171.9(3) no
C28 N29 C38 C39 . -75.4(4) no
C30 N29 C38 C39 . 47.1(5) no
C38 N29 C30 C31 . 68.0(4) no
B48 N29 C30 C31 . -52.9(5) no
N29 C30 C31 O32 . -165.8(3) no
C30 C31 O32 C31 4_575 105.8(4) no
B48 N29 C38 C39 . 170.3(4) no
N29 C38 C39 O40 . -88.8(4) no
C38 C39 O40 C39 4_575 -177.6(3) no
C2' C1' C7' C6' . -7.8(6) no
C2' C1' C7' O8' . 176.4(4) no
C2' C1' C28' N29' . 87.4(5) no
C7' C1' C28' N29' . -91.6(5) no
C7' C1' C2' C3' . 2.6(6) no
C28' C1' C2' C3' . -176.4(4) no
C1' C2' C3' C4' . -177.0(4) no
C1' C2' C3' C5' . 2.3(7) no
C2' C3' C5' C6' . -2.1(7) no
C4' C3' C5' C6' . 177.2(4) no
C3' C5' C6' C7' . -2.8(6) no
C3' C5' C6' C10' . 172.8(4) no
C5' C6' C7' C1' . 7.8(6) no
C5' C6' C7' O8' . -176.3(4) no
C5' C6' C10' C11' . 58.5(6) no
C5' C6' C10' C16' . -121.1(5) no
C7' C6' C10' C11' . -126.0(5) no
C7' C6' C10' C16' . 54.4(6) no
C28' C1' C7' C6' . 171.2(4) no
C1' C7' C6' C10' . -168.0(4) no
C28' C1' C7' O8' . -4.7(6) no
C1' C7' O8' C9' . -106.7(4) no
C10' C6' C7' O8' . 7.9(6) no
C6' C7' O8' C9' . 77.4(5) no
C6' C10' C11' C12' . 179.2(4) no
C6' C10' C16' O17' . 7.2(6) no
C6' C10' C16' C10' 4_575 -174.0(4) no
C11' C10' C16' O17' . -172.4(4) no
C11' C10' C16' C10' 4_575 6.4(6) no
C16' C10' C11' C12' . -1.2(6) no
C10' C11' C12' C13' . 175.6(4) no
C10' C11' C12' C11' 4_575 -3.7(7) no
C10' C16' O17' C18' . 89.4(4) no
C1' C28' N29' C30' . 28.3(5) no
C1' C28' N29' C38' . 150.2(4) no
C1' C28' N29' B48' . -94.3(4) no
C28' N29' C30' C31' . -175.5(3) no
C28' N29' C38' C39' . -74.3(4) no
C30' N29' C38' C39' . 47.8(5) no
C38' N29' C30' C31' . 64.8(4) no
B48' N29' C30' C31' . -54.6(5) no
N29' C30' C31' O32' . -165.0(3) no
C30' C31' O32' C31' 4_575 106.8(4) no
B48' N29' C38' C39' . 169.6(4) no
N29' C38' C39' O40' . -84.5(4) no
C38' C39' O40' C39' 4_575 -175.7(3) no
