##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2010-10-10
_journal_date_accepted     2010-10-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     12
_journal_page_first     o3047
_journal_page_last     o3047
_journal_paper_category     QO
_journal_coeditor_code     SJ5043
_publ_contact_author_name     'Shi-Fan Wang'
_publ_contact_author_address
;
School of Ocean
Hainan University
Haikou 570228
People's Republic of China
Experimental Teaching Center of Marine Biology
Hainan University
Haikou 570228
People's Republic of China
;
_publ_contact_author_email     wangsf777@gmail.com
_publ_section_title
;
Tetraethyl
1,1'-(ethane-1,2-diyl)bis(2,5-dimethyl-1<i>H</i>-pyrrole-3,4-dicarboxylate)
;
loop_
    _publ_author_name
    _publ_author_address
    'Shi-Fan Wang'
;
School of Ocean
Hainan University
Haikou 570228
People's Republic of China
Experimental Teaching Center of Marine Biology
Hainan University
Haikou 570228
People's Republic of China
;
    'Chao Li'
;
School of Ocean
Hainan University
Haikou 570228
People's Republic of China
;
    'Shuai Chen'
;
School of Ocean
Hainan University
Haikou 570228
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Tetraethyl
1,1'-(ethane-1,2-diyl)bis(2,5-dimethyl-1<i>H</i>-pyrrole-3,4-dicarboxylate)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H36 N2 O8'
_chemical_formula_sum     'C26 H36 N2 O8'
_chemical_formula_iupac     'C26 H36 N2 O8'
_chemical_formula_weight     504.57
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P c'
_symmetry_space_group_name_Hall     'P -2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x, -y, z+1/2'
_cell_length_a     12.891(3)
_cell_length_b     13.743(3)
_cell_length_c     16.717(3)
_cell_angle_alpha     90.00
_cell_angle_beta     113.350(14)
_cell_angle_gamma     90.00
_cell_volume     2719.0(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2429
_cell_measurement_theta_min     2.5
_cell_measurement_theta_max     24.5
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.17
_exptl_crystal_density_diffrn     1.233
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1080
_exptl_absorpt_coefficient_mu     0.091
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.9820
_exptl_absorpt_correction_T_max     0.9846
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART 1000 CCD'
_diffrn_measurement_method     \w
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5726
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0850
_diffrn_reflns_theta_min     1.48
_diffrn_reflns_theta_max     27.00
_diffrn_reflns_theta_full     27.00
_diffrn_measured_fraction_theta_max     0.963
_diffrn_measured_fraction_theta_full     0.963
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     5726
_reflns_number_gt     3020
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1308
_refine_ls_R_factor_gt     0.0622
_refine_ls_wR_factor_gt     0.1565
_refine_ls_wR_factor_ref     0.1937
_refine_ls_goodness_of_fit_ref     0.994
_refine_ls_restrained_S_all     0.994
_refine_ls_number_reflns     5726
_refine_ls_number_parameters     663
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_max_lt     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.293
_refine_diff_density_min     -0.180
_refine_ls_extinction_method     none
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 0.0000
                         '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 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.6385(7) 0.3819(5) 0.1367(4) 0.133(3) Uani d . 1 . .
    O O2 0.6668(5) 0.4974(4) 0.2316(3) 0.0819(15) Uani d . 1 . .
    O O3 0.7288(7) 0.4428(7) 0.4836(4) 0.173(5) Uani d . 1 . .
    O O4 0.8112(5) 0.4230(4) 0.3945(3) 0.0933(16) Uani d . 1 . .
    O O5 0.0805(4) -0.1379(4) 0.0950(3) 0.0823(15) Uani d . 1 . .
    O O6 0.1269(4) -0.2452(3) 0.2036(3) 0.0707(13) Uani d . 1 . .
    O O7 0.3049(4) -0.2263(4) 0.4369(3) 0.0765(14) Uani d . 1 . .
    O O8 0.1351(3) -0.1624(3) 0.3687(3) 0.0678(12) Uani d . 1 . .
    N N1 0.4959(5) 0.2503(4) 0.3016(3) 0.0456(13) Uani d . 1 . .
    N N2 0.3699(5) 0.0020(4) 0.2865(3) 0.0449(13) Uani d . 1 . .
    C C1 0.5129(6) 0.2823(5) 0.2310(4) 0.0522(17) Uani d . 1 . .
    C C2 0.5991(6) 0.3500(5) 0.2616(4) 0.0565(19) Uani d . 1 . .
    C C3 0.6301(6) 0.3564(5) 0.3544(4) 0.0519(17) Uani d . 1 . .
    C C4 0.5637(5) 0.2912(5) 0.3764(4) 0.0505(17) Uani d . 1 . .
    C C5 0.4492(7) 0.2512(6) 0.1411(4) 0.075(2) Uani d . 1 . .
    H H5A 0.4740 0.1876 0.1326 0.112 Uiso calc R 1 . .
    H H5B 0.4618 0.2964 0.1020 0.112 Uiso calc R 1 . .
    H H5C 0.3701 0.2493 0.1295 0.112 Uiso calc R 1 . .
    C C6 0.5673(7) 0.2669(6) 0.4622(5) 0.078(2) Uani d . 1 . .
    H H6A 0.6291 0.3005 0.5060 0.117 Uiso calc R 1 . .
    H H6B 0.5774 0.1980 0.4714 0.117 Uiso calc R 1 . .
    H H6C 0.4977 0.2861 0.4658 0.117 Uiso calc R 1 . .
    C C7 0.7231(7) 0.4142(7) 0.4190(6) 0.077(3) Uani d . 1 . .
    C C8 0.9070(9) 0.4896(9) 0.4463(6) 0.130(4) Uani d . 1 . .
    H H8A 0.8798 0.5560 0.4420 0.156 Uiso calc R 1 . .
    H H8B 0.9374 0.4707 0.5072 0.156 Uiso calc R 1 . .
    C C9 0.9903(9) 0.4839(11) 0.4143(11) 0.196(7) Uani d . 1 . .
    H H9A 1.0497 0.5290 0.4451 0.294 Uiso calc R 1 . .
    H H9B 0.9590 0.4998 0.3534 0.294 Uiso calc R 1 . .
    H H9C 1.0203 0.4191 0.4221 0.294 Uiso calc R 1 . .
    C C10 0.6377(7) 0.4101(6) 0.2051(5) 0.065(2) Uani d . 1 . .
    C C11 0.7157(8) 0.5562(7) 0.1838(5) 0.103(3) Uani d . 1 . .
    H H11A 0.7847 0.5262 0.1856 0.124 Uiso calc R 1 . .
    H H11B 0.6633 0.5614 0.1234 0.124 Uiso calc R 1 . .
    C C12 0.7393(9) 0.6497(7) 0.2222(8) 0.126(4) Uani d . 1 . .
    H H12A 0.6773 0.6926 0.1919 0.189 Uiso calc R 1 . .
    H H12B 0.8068 0.6747 0.2185 0.189 Uiso calc R 1 . .
    H H12C 0.7499 0.6454 0.2823 0.189 Uiso calc R 1 . .
    C C13 0.4084(5) 0.1770(4) 0.2939(4) 0.0460(16) Uani d . 1 . .
    H H13A 0.3417 0.1892 0.2414 0.055 Uiso calc R 1 . .
    H H13B 0.3874 0.1826 0.3434 0.055 Uiso calc R 1 . .
    C C14 0.4509(5) 0.0752(5) 0.2907(4) 0.0518(18) Uani d . 1 . .
    H H14A 0.4695 0.0694 0.2400 0.062 Uiso calc R 1 . .
    H H14B 0.5196 0.0644 0.3420 0.062 Uiso calc R 1 . .
    C C15 0.3637(5) -0.0487(5) 0.3554(4) 0.0467(16) Uani d . 1 . .
    C C16 0.2756(5) -0.1119(4) 0.3244(3) 0.0388(14) Uani d . 1 . .
    C C17 0.2231(5) -0.0999(5) 0.2330(4) 0.0431(16) Uani d . 1 . .
    C C18 0.2818(5) -0.0299(5) 0.2104(4) 0.0443(16) Uani d . 1 . .
    C C19 0.2710(7) 0.0107(6) 0.1232(4) 0.071(2) Uani d . 1 . .
    H H19A 0.2518 0.0785 0.1201 0.106 Uiso calc R 1 . .
    H H19B 0.2127 -0.0238 0.0772 0.106 Uiso calc R 1 . .
    H H19C 0.3414 0.0031 0.1170 0.106 Uiso calc R 1 . .
    C C20 0.4437(6) -0.0241(6) 0.4472(4) 0.063(2) Uani d . 1 . .
    H H20A 0.4261 -0.0633 0.4877 0.094 Uiso calc R 1 . .
    H H20B 0.4360 0.0434 0.4585 0.094 Uiso calc R 1 . .
    H H20C 0.5200 -0.0368 0.4539 0.094 Uiso calc R 1 . .
    C C21 0.2419(6) -0.1726(5) 0.3819(4) 0.0485(16) Uani d . 1 . .
    C C22 0.0935(7) -0.2215(6) 0.4220(6) 0.089(2) Uani d . 1 . .
    H H22A 0.0929 -0.2895 0.4063 0.107 Uiso calc R 1 . .
    H H22B 0.1432 -0.2144 0.4830 0.107 Uiso calc R 1 . .
    C C23 -0.0193(8) -0.1911(9) 0.4089(8) 0.152(5) Uani d . 1 . .
    H H23A -0.0162 -0.1285 0.4352 0.228 Uiso calc R 1 . .
    H H23B -0.0517 -0.2376 0.4351 0.228 Uiso calc R 1 . .
    H H23C -0.0649 -0.1870 0.3476 0.228 Uiso calc R 1 . .
    C C24 0.1352(6) -0.1593(5) 0.1703(4) 0.0509(18) Uani d . 1 . .
    C C25 0.0423(7) -0.3109(6) 0.1489(6) 0.098(3) Uani d . 1 . .
    H H25A 0.0602 -0.3318 0.1005 0.117 Uiso calc R 1 . .
    H H25B -0.0310 -0.2794 0.1259 0.117 Uiso calc R 1 . .
    C C26 0.0408(9) -0.3958(7) 0.2035(7) 0.127(4) Uani d . 1 . .
    H H26A 0.1167 -0.4177 0.2358 0.191 Uiso calc R 1 . .
    H H26B -0.0026 -0.4474 0.1668 0.191 Uiso calc R 1 . .
    H H26C 0.0072 -0.3770 0.2432 0.191 Uiso calc R 1 . .
    O O9 0.5561(4) 0.9699(4) 0.1424(3) 0.0949(18) Uani d . 1 . .
    O O10 0.7295(4) 0.9161(3) 0.2169(3) 0.0663(12) Uani d . 1 . .
    O O11 0.7871(4) 0.8930(4) 0.4889(3) 0.0920(17) Uani d . 1 . .
    O O12 0.7420(4) 0.9967(3) 0.3800(3) 0.0659(12) Uani d . 1 . .
    O O13 0.1588(5) 0.2854(4) 0.1302(3) 0.0999(18) Uani d . 1 . .
    O O14 0.0572(4) 0.3395(4) 0.2025(3) 0.0784(14) Uani d . 1 . .
    O O15 0.2457(5) 0.3679(4) 0.4697(3) 0.0921(17) Uani d . 1 . .
    O O16 0.2027(4) 0.2573(3) 0.3677(3) 0.0643(12) Uani d . 1 . .
    N N3 0.4994(4) 0.7494(4) 0.3027(3) 0.0445(13) Uani d . 1 . .
    N N4 0.3782(5) 0.5013(4) 0.2989(3) 0.0490(14) Uani d . 1 . .
    C C27 0.5838(5) 0.7816(5) 0.3766(4) 0.0465(17) Uani d . 1 . .
    C C28 0.6412(5) 0.8515(5) 0.3522(4) 0.0469(17) Uani d . 1 . .
    C C29 0.5865(5) 0.8617(5) 0.2585(4) 0.0467(15) Uani d . 1 . .
    C C30 0.4989(5) 0.7976(5) 0.2309(4) 0.0466(15) Uani d . 1 . .
    C C31 0.4202(6) 0.7749(5) 0.1407(4) 0.0597(19) Uani d . 1 . .
    H H31A 0.4222 0.7064 0.1303 0.090 Uiso calc R 1 . .
    H H31B 0.4425 0.8102 0.1005 0.090 Uiso calc R 1 . .
    H H31C 0.3450 0.7935 0.1326 0.090 Uiso calc R 1 . .
    C C32 0.6010(6) 0.7457(5) 0.4635(4) 0.063(2) Uani d . 1 . .
    H H32A 0.6363 0.6829 0.4725 0.095 Uiso calc R 1 . .
    H H32B 0.5294 0.7406 0.4683 0.095 Uiso calc R 1 . .
    H H32C 0.6487 0.7902 0.5068 0.095 Uiso calc R 1 . .
    C C33 0.6200(6) 0.9234(6) 0.2012(4) 0.0560(18) Uani d . 1 . .
    C C34 0.7673(6) 0.9755(6) 0.1622(5) 0.086(2) Uani d . 1 . .
    H H34A 0.7564 1.0438 0.1710 0.103 Uiso calc R 1 . .
    H H34B 0.7245 0.9599 0.1013 0.103 Uiso calc R 1 . .
    C C35 0.8860(7) 0.9555(8) 0.1858(6) 0.117(3) Uani d . 1 . .
    H H35A 0.9284 0.9768 0.2445 0.176 Uiso calc R 1 . .
    H H35B 0.9116 0.9895 0.1469 0.176 Uiso calc R 1 . .
    H H35C 0.8967 0.8868 0.1817 0.176 Uiso calc R 1 . .
    C C36 0.7301(5) 0.9140(6) 0.4137(4) 0.0539(19) Uani d . 1 . .
    C C37 0.8286(7) 1.0645(6) 0.4332(5) 0.097(3) Uani d . 1 . .
    H H37A 0.8177 1.0789 0.4861 0.116 Uiso calc R 1 . .
    H H37B 0.9025 1.0349 0.4495 0.116 Uiso calc R 1 . .
    C C38 0.8238(8) 1.1506(6) 0.3875(8) 0.129(4) Uani d . 1 . .
    H H38A 0.8778 1.1961 0.4248 0.193 Uiso calc R 1 . .
    H H38B 0.7493 1.1778 0.3685 0.193 Uiso calc R 1 . .
    H H38C 0.8410 1.1370 0.3377 0.193 Uiso calc R 1 . .
    C C39 0.4157(5) 0.6754(4) 0.3000(4) 0.0459(16) Uani d . 1 . .
    H H39A 0.3479 0.6841 0.2474 0.055 Uiso calc R 1 . .
    H H39B 0.3955 0.6843 0.3495 0.055 Uiso calc R 1 . .
    C C40 0.4601(6) 0.5742(5) 0.3016(4) 0.0532(19) Uani d . 1 . .
    H H40A 0.4803 0.5655 0.2520 0.064 Uiso calc R 1 . .
    H H40B 0.5278 0.5656 0.3541 0.064 Uiso calc R 1 . .
    C C41 0.3053(6) 0.4518(5) 0.2249(4) 0.0477(16) Uani d . 1 . .
    C C42 0.2423(5) 0.3905(5) 0.2500(4) 0.0458(16) Uani d . 1 . .
    C C43 0.2723(5) 0.4021(4) 0.3397(4) 0.0422(15) Uani d . 1 . .
    C C44 0.3576(5) 0.4694(4) 0.3699(3) 0.0446(16) Uani d . 1 . .
    C C45 0.3057(7) 0.4778(6) 0.1375(4) 0.068(2) Uani d . 1 . .
    H H45A 0.2878 0.5455 0.1258 0.103 Uiso calc R 1 . .
    H H45B 0.2504 0.4392 0.0930 0.103 Uiso calc R 1 . .
    H H45C 0.3791 0.4652 0.1378 0.103 Uiso calc R 1 . .
    C C46 0.4253(6) 0.5073(5) 0.4589(4) 0.0613(19) Uani d . 1 . .
    H H46A 0.4093 0.4697 0.5010 0.092 Uiso calc R 1 . .
    H H46B 0.4060 0.5742 0.4624 0.092 Uiso calc R 1 . .
    H H46C 0.5043 0.5026 0.4705 0.092 Uiso calc R 1 . .
    C C47 0.1503(7) 0.3337(6) 0.1879(4) 0.062(2) Uani d . 1 . .
    C C48 -0.0347(8) 0.2802(9) 0.1476(6) 0.123(4) Uani d . 1 . .
    H H48A -0.0690 0.3093 0.0902 0.148 Uiso calc R 1 . .
    H H48B -0.0069 0.2162 0.1415 0.148 Uiso calc R 1 . .
    C C49 -0.1135(10) 0.2716(11) 0.1827(9) 0.194(7) Uani d . 1 . .
    H H49A -0.0957 0.3158 0.2308 0.291 Uiso calc R 1 . .
    H H49B -0.1135 0.2062 0.2028 0.291 Uiso calc R 1 . .
    H H49C -0.1869 0.2869 0.1392 0.291 Uiso calc R 1 . .
    C C50 0.2382(6) 0.3448(5) 0.3992(4) 0.0548(18) Uani d . 1 . .
    C C51 0.1578(7) 0.1949(6) 0.4156(5) 0.089(2) Uani d . 1 . .
    H H51A 0.2116 0.1905 0.4757 0.106 Uiso calc R 1 . .
    H H51B 0.0886 0.2231 0.4154 0.106 Uiso calc R 1 . .
    C C52 0.1351(8) 0.1011(6) 0.3792(6) 0.099(3) Uani d . 1 . .
    H H52A 0.0690 0.1030 0.3257 0.148 Uiso calc R 1 . .
    H H52B 0.1224 0.0575 0.4192 0.148 Uiso calc R 1 . .
    H H52C 0.1984 0.0787 0.3677 0.148 Uiso calc R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    O1 0.213(8) 0.129(5) 0.093(4) -0.075(5) 0.100(5) -0.036(4)
    O2 0.117(4) 0.063(3) 0.089(3) -0.018(3) 0.067(3) -0.002(3)
    O3 0.164(7) 0.287(11) 0.093(4) -0.142(7) 0.079(5) -0.110(6)
    O4 0.076(3) 0.111(4) 0.080(3) -0.031(3) 0.016(3) -0.005(3)
    O5 0.075(3) 0.097(4) 0.052(3) -0.018(3) 0.001(2) 0.001(2)
    O6 0.069(3) 0.050(3) 0.075(3) -0.019(2) 0.009(2) 0.002(2)
    O7 0.071(3) 0.097(4) 0.066(3) 0.014(3) 0.031(2) 0.035(3)
    O8 0.050(3) 0.079(3) 0.082(3) 0.005(2) 0.034(2) 0.031(2)
    N1 0.055(3) 0.034(3) 0.052(3) -0.007(3) 0.026(3) -0.003(2)
    N2 0.048(3) 0.049(3) 0.036(3) -0.010(3) 0.015(2) -0.006(2)
    C1 0.058(4) 0.052(4) 0.050(4) -0.006(4) 0.025(3) -0.006(3)
    C2 0.063(4) 0.061(5) 0.058(4) -0.002(4) 0.037(3) -0.001(3)
    C3 0.051(4) 0.061(4) 0.042(3) -0.002(4) 0.017(3) -0.014(3)
    C4 0.048(4) 0.061(4) 0.049(4) -0.006(3) 0.026(3) -0.003(3)
    C5 0.086(5) 0.086(5) 0.046(4) -0.027(4) 0.020(3) -0.009(4)
    C6 0.101(6) 0.083(5) 0.058(4) -0.022(5) 0.039(4) -0.006(4)
    C7 0.059(5) 0.106(8) 0.066(5) -0.016(5) 0.024(4) -0.019(5)
    C8 0.089(7) 0.171(11) 0.097(6) -0.036(7) 0.004(5) 0.006(7)
    C9 0.076(7) 0.241(17) 0.268(18) -0.045(8) 0.064(10) 0.011(13)
    C10 0.076(5) 0.072(6) 0.054(4) -0.020(4) 0.034(4) -0.003(4)
    C11 0.143(7) 0.101(7) 0.085(5) -0.062(6) 0.065(5) 0.003(5)
    C12 0.132(8) 0.086(7) 0.193(11) -0.014(6) 0.099(8) 0.028(7)
    C13 0.051(4) 0.034(4) 0.055(4) -0.001(3) 0.024(3) -0.007(3)
    C14 0.048(4) 0.061(5) 0.048(4) -0.012(4) 0.021(3) -0.002(3)
    C15 0.041(3) 0.048(4) 0.046(3) -0.002(3) 0.012(3) -0.004(3)
    C16 0.045(3) 0.030(3) 0.038(3) -0.003(3) 0.012(3) -0.003(3)
    C17 0.041(3) 0.040(4) 0.045(3) 0.000(3) 0.014(3) 0.001(3)
    C18 0.041(3) 0.049(4) 0.038(3) -0.004(3) 0.011(3) -0.003(3)
    C19 0.084(5) 0.083(5) 0.041(3) -0.024(4) 0.021(3) -0.004(3)
    C20 0.064(4) 0.074(5) 0.040(3) -0.008(4) 0.009(3) -0.003(3)
    C21 0.050(4) 0.044(4) 0.047(3) -0.003(3) 0.014(3) 0.002(3)
    C22 0.094(6) 0.097(6) 0.094(5) -0.003(5) 0.057(5) 0.030(4)
    C23 0.097(7) 0.218(13) 0.183(10) 0.016(7) 0.100(7) 0.072(9)
    C24 0.050(4) 0.053(5) 0.049(4) -0.012(3) 0.018(3) -0.001(3)
    C25 0.084(6) 0.083(6) 0.109(6) -0.050(5) 0.020(5) -0.027(5)
    C26 0.138(9) 0.084(7) 0.156(9) -0.064(6) 0.052(7) -0.029(6)
    O9 0.062(3) 0.142(5) 0.073(3) 0.011(3) 0.019(3) 0.056(3)
    O10 0.057(3) 0.079(3) 0.070(3) -0.001(2) 0.034(2) 0.023(2)
    O11 0.085(4) 0.114(4) 0.051(3) -0.044(3) -0.001(3) 0.011(3)
    O12 0.061(3) 0.070(3) 0.058(2) -0.023(2) 0.014(2) -0.003(2)
    O13 0.095(4) 0.127(4) 0.073(3) -0.027(3) 0.029(3) -0.055(3)
    O14 0.049(3) 0.102(4) 0.083(3) -0.020(2) 0.025(2) -0.025(3)
    O15 0.137(5) 0.094(4) 0.065(3) -0.050(3) 0.062(3) -0.025(3)
    O16 0.081(3) 0.057(3) 0.063(3) -0.019(2) 0.037(2) 0.000(2)
    N3 0.039(3) 0.042(3) 0.053(3) -0.005(2) 0.019(2) 0.004(2)
    N4 0.053(3) 0.057(4) 0.041(3) -0.006(3) 0.023(2) -0.003(2)
    C27 0.049(4) 0.051(4) 0.040(3) 0.002(3) 0.018(3) 0.003(3)
    C28 0.037(3) 0.061(4) 0.042(3) -0.002(3) 0.015(3) 0.004(3)
    C29 0.038(3) 0.057(4) 0.047(3) 0.001(3) 0.020(3) 0.006(3)
    C30 0.041(3) 0.058(4) 0.045(3) 0.003(3) 0.021(3) 0.004(3)
    C31 0.054(4) 0.069(5) 0.047(3) -0.002(3) 0.010(3) -0.004(3)
    C32 0.070(4) 0.068(5) 0.047(3) -0.012(4) 0.018(3) 0.011(3)
    C33 0.049(4) 0.078(5) 0.037(3) -0.002(4) 0.013(3) 0.006(3)
    C34 0.078(5) 0.111(7) 0.079(5) -0.011(4) 0.044(4) 0.028(4)
    C35 0.079(6) 0.188(10) 0.098(6) -0.007(6) 0.049(5) 0.032(6)
    C36 0.037(4) 0.070(6) 0.050(4) -0.007(3) 0.012(3) -0.001(3)
    C37 0.106(6) 0.081(6) 0.088(5) -0.046(5) 0.023(5) -0.008(4)
    C38 0.086(6) 0.058(5) 0.216(11) -0.019(5) 0.031(7) 0.005(6)
    C39 0.045(4) 0.032(4) 0.064(4) -0.002(3) 0.025(3) 0.003(3)
    C40 0.046(4) 0.065(5) 0.054(4) -0.004(4) 0.026(3) 0.006(3)
    C41 0.060(4) 0.040(4) 0.049(3) -0.006(3) 0.029(3) 0.001(3)
    C42 0.056(4) 0.038(3) 0.048(3) -0.011(3) 0.025(3) -0.005(3)
    C43 0.046(4) 0.040(4) 0.044(3) -0.007(3) 0.021(3) -0.002(3)
    C44 0.053(4) 0.043(4) 0.042(3) -0.001(3) 0.023(3) 0.004(3)
    C45 0.083(5) 0.081(5) 0.046(4) -0.004(4) 0.032(3) 0.003(3)
    C46 0.069(4) 0.060(4) 0.049(3) -0.015(3) 0.017(3) 0.002(3)
    C47 0.076(5) 0.063(5) 0.050(4) -0.015(4) 0.028(4) -0.005(3)
    C48 0.081(6) 0.192(11) 0.090(6) -0.079(7) 0.025(5) -0.036(6)
    C49 0.118(10) 0.270(18) 0.150(11) -0.095(11) 0.007(9) -0.029(11)
    C50 0.059(4) 0.062(5) 0.052(4) -0.010(3) 0.031(3) -0.010(3)
    C51 0.107(6) 0.087(6) 0.082(5) -0.023(5) 0.047(4) 0.018(5)
    C52 0.123(7) 0.070(6) 0.116(7) -0.006(5) 0.061(6) 0.010(5)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    O1 C10 . 1.210(9) ?
    O2 C10 . 1.282(9) ?
    O2 C11 . 1.444(8) ?
    O3 C7 . 1.123(9) ?
    O4 C7 . 1.356(10) ?
    O4 C8 . 1.505(11) ?
    O5 C24 . 1.210(7) ?
    O6 C24 . 1.327(8) ?
    O6 C25 . 1.432(7) ?
    O7 C21 . 1.208(7) ?
    O8 C21 . 1.314(8) ?
    O8 C22 . 1.456(7) ?
    N1 C4 . 1.332(8) ?
    N1 C1 . 1.357(9) ?
    N1 C13 . 1.480(8) ?
    N2 C15 . 1.375(8) ?
    N2 C18 . 1.399(7) ?
    N2 C14 . 1.432(8) ?
    C1 C2 . 1.384(10) ?
    C1 C5 . 1.462(9) ?
    C2 C3 . 1.443(9) ?
    C2 C10 . 1.482(10) ?
    C3 C4 . 1.386(9) ?
    C3 C7 . 1.486(10) ?
    C4 C6 . 1.456(9) ?
    C5 H5A . 0.9600 ?
    C5 H5B . 0.9600 ?
    C5 H5C . 0.9600 ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 0.9600 ?
    C8 C9 . 1.378(15) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C11 C12 . 1.416(12) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
    C13 C14 . 1.510(7) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 C16 . 1.359(8) ?
    C15 C20 . 1.510(8) ?
    C16 C17 . 1.415(8) ?
    C16 C21 . 1.461(9) ?
    C17 C18 . 1.366(8) ?
    C17 C24 . 1.453(8) ?
    C18 C19 . 1.515(9) ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    C20 H20A . 0.9600 ?
    C20 H20B . 0.9600 ?
    C20 H20C . 0.9600 ?
    C22 C23 . 1.443(12) ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 H23A . 0.9600 ?
    C23 H23B . 0.9600 ?
    C23 H23C . 0.9600 ?
    C25 C26 . 1.485(12) ?
    C25 H25A . 0.9700 ?
    C25 H25B . 0.9700 ?
    C26 H26A . 0.9600 ?
    C26 H26B . 0.9600 ?
    C26 H26C . 0.9600 ?
    O9 C33 . 1.187(8) ?
    O10 C33 . 1.333(8) ?
    O10 C34 . 1.446(7) ?
    O11 C36 . 1.212(8) ?
    O12 C36 . 1.305(8) ?
    O12 C37 . 1.454(8) ?
    O13 C47 . 1.211(9) ?
    O14 C47 . 1.318(9) ?
    O14 C48 . 1.431(8) ?
    O15 C50 . 1.186(8) ?
    O16 C50 . 1.321(8) ?
    O16 C51 . 1.443(8) ?
    N3 C27 . 1.356(7) ?
    N3 C30 . 1.368(8) ?
    N3 C39 . 1.470(8) ?
    N4 C44 . 1.386(8) ?
    N4 C41 . 1.397(8) ?
    N4 C40 . 1.443(9) ?
    C27 C28 . 1.369(8) ?
    C27 C32 . 1.466(9) ?
    C28 C29 . 1.448(8) ?
    C28 C36 . 1.475(9) ?
    C29 C30 . 1.361(9) ?
    C29 C33 . 1.467(10) ?
    C30 C31 . 1.479(8) ?
    C31 H31A . 0.9600 ?
    C31 H31B . 0.9600 ?
    C31 H31C . 0.9600 ?
    C32 H32A . 0.9600 ?
    C32 H32B . 0.9600 ?
    C32 H32C . 0.9600 ?
    C34 C35 . 1.447(11) ?
    C34 H34A . 0.9700 ?
    C34 H34B . 0.9700 ?
    C35 H35A . 0.9600 ?
    C35 H35B . 0.9600 ?
    C35 H35C . 0.9600 ?
    C37 C38 . 1.397(11) ?
    C37 H37A . 0.9700 ?
    C37 H37B . 0.9700 ?
    C38 H38A . 0.9600 ?
    C38 H38B . 0.9600 ?
    C38 H38C . 0.9600 ?
    C39 C40 . 1.500(7) ?
    C39 H39A . 0.9700 ?
    C39 H39B . 0.9700 ?
    C40 H40A . 0.9700 ?
    C40 H40B . 0.9700 ?
    C41 C42 . 1.347(8) ?
    C41 C45 . 1.507(9) ?
    C42 C43 . 1.401(8) ?
    C42 C47 . 1.455(9) ?
    C43 C44 . 1.371(8) ?
    C43 C50 . 1.466(9) ?
    C44 C46 . 1.489(8) ?
    C45 H45A . 0.9600 ?
    C45 H45B . 0.9600 ?
    C45 H45C . 0.9600 ?
    C46 H46A . 0.9600 ?
    C46 H46B . 0.9600 ?
    C46 H46C . 0.9600 ?
    C48 C49 . 1.365(15) ?
    C48 H48A . 0.9700 ?
    C48 H48B . 0.9700 ?
    C49 H49A . 0.9600 ?
    C49 H49B . 0.9600 ?
    C49 H49C . 0.9600 ?
    C51 C52 . 1.407(11) ?
    C51 H51A . 0.9700 ?
    C51 H51B . 0.9700 ?
    C52 H52A . 0.9600 ?
    C52 H52B . 0.9600 ?
    C52 H52C . 0.9600 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C10 O2 C11 . . 117.6(6) ?
    C7 O4 C8 . . 118.4(7) ?
    C24 O6 C25 . . 117.4(5) ?
    C21 O8 C22 . . 117.0(5) ?
    C4 N1 C1 . . 114.1(5) ?
    C4 N1 C13 . . 124.2(5) ?
    C1 N1 C13 . . 121.7(5) ?
    C15 N2 C18 . . 107.9(5) ?
    C15 N2 C14 . . 126.8(5) ?
    C18 N2 C14 . . 125.3(5) ?
    N1 C1 C2 . . 106.1(5) ?
    N1 C1 C5 . . 125.6(6) ?
    C2 C1 C5 . . 128.2(6) ?
    C1 C2 C3 . . 106.2(6) ?
    C1 C2 C10 . . 124.2(6) ?
    C3 C2 C10 . . 129.2(7) ?
    C4 C3 C2 . . 108.0(6) ?
    C4 C3 C7 . . 124.0(6) ?
    C2 C3 C7 . . 127.8(7) ?
    N1 C4 C3 . . 105.6(5) ?
    N1 C4 C6 . . 125.5(6) ?
    C3 C4 C6 . . 128.9(6) ?
    C1 C5 H5A . . 109.5 ?
    C1 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C1 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    C4 C6 H6A . . 109.5 ?
    C4 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C4 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    O3 C7 O4 . . 121.0(8) ?
    O3 C7 C3 . . 127.7(8) ?
    O4 C7 C3 . . 111.1(7) ?
    C9 C8 O4 . . 109.4(10) ?
    C9 C8 H8A . . 109.8 ?
    O4 C8 H8A . . 109.8 ?
    C9 C8 H8B . . 109.8 ?
    O4 C8 H8B . . 109.8 ?
    H8A C8 H8B . . 108.3 ?
    C8 C9 H9A . . 109.5 ?
    C8 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C8 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    O1 C10 O2 . . 121.0(7) ?
    O1 C10 C2 . . 123.7(8) ?
    O2 C10 C2 . . 115.2(6) ?
    C12 C11 O2 . . 108.7(7) ?
    C12 C11 H11A . . 110.0 ?
    O2 C11 H11A . . 110.0 ?
    C12 C11 H11B . . 110.0 ?
    O2 C11 H11B . . 110.0 ?
    H11A C11 H11B . . 108.3 ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    N1 C13 C14 . . 111.0(4) ?
    N1 C13 H13A . . 109.4 ?
    C14 C13 H13A . . 109.4 ?
    N1 C13 H13B . . 109.4 ?
    C14 C13 H13B . . 109.4 ?
    H13A C13 H13B . . 108.0 ?
    N2 C14 C13 . . 112.6(5) ?
    N2 C14 H14A . . 109.1 ?
    C13 C14 H14A . . 109.1 ?
    N2 C14 H14B . . 109.1 ?
    C13 C14 H14B . . 109.1 ?
    H14A C14 H14B . . 107.8 ?
    C16 C15 N2 . . 108.8(5) ?
    C16 C15 C20 . . 131.4(6) ?
    N2 C15 C20 . . 119.6(6) ?
    C15 C16 C17 . . 107.8(6) ?
    C15 C16 C21 . . 122.4(5) ?
    C17 C16 C21 . . 129.6(5) ?
    C18 C17 C16 . . 107.6(5) ?
    C18 C17 C24 . . 123.7(6) ?
    C16 C17 C24 . . 128.0(6) ?
    C17 C18 N2 . . 107.9(5) ?
    C17 C18 C19 . . 132.5(5) ?
    N2 C18 C19 . . 119.5(6) ?
    C18 C19 H19A . . 109.5 ?
    C18 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C18 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C15 C20 H20A . . 109.5 ?
    C15 C20 H20B . . 109.5 ?
    H20A C20 H20B . . 109.5 ?
    C15 C20 H20C . . 109.5 ?
    H20A C20 H20C . . 109.5 ?
    H20B C20 H20C . . 109.5 ?
    O7 C21 O8 . . 122.4(6) ?
    O7 C21 C16 . . 124.4(7) ?
    O8 C21 C16 . . 113.2(5) ?
    C23 C22 O8 . . 109.8(7) ?
    C23 C22 H22A . . 109.7 ?
    O8 C22 H22A . . 109.7 ?
    C23 C22 H22B . . 109.7 ?
    O8 C22 H22B . . 109.7 ?
    H22A C22 H22B . . 108.2 ?
    C22 C23 H23A . . 109.5 ?
    C22 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    C22 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    O5 C24 O6 . . 122.9(6) ?
    O5 C24 C17 . . 125.5(6) ?
    O6 C24 C17 . . 111.5(6) ?
    O6 C25 C26 . . 107.2(7) ?
    O6 C25 H25A . . 110.3 ?
    C26 C25 H25A . . 110.3 ?
    O6 C25 H25B . . 110.3 ?
    C26 C25 H25B . . 110.3 ?
    H25A C25 H25B . . 108.5 ?
    C25 C26 H26A . . 109.5 ?
    C25 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    C25 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C33 O10 C34 . . 115.4(5) ?
    C36 O12 C37 . . 119.2(5) ?
    C47 O14 C48 . . 115.5(6) ?
    C50 O16 C51 . . 118.1(6) ?
    C27 N3 C30 . . 111.4(5) ?
    C27 N3 C39 . . 124.6(5) ?
    C30 N3 C39 . . 124.0(5) ?
    C44 N4 C41 . . 108.3(5) ?
    C44 N4 C40 . . 125.4(5) ?
    C41 N4 C40 . . 126.4(5) ?
    N3 C27 C28 . . 106.9(5) ?
    N3 C27 C32 . . 123.0(6) ?
    C28 C27 C32 . . 130.0(6) ?
    C27 C28 C29 . . 107.6(6) ?
    C27 C28 C36 . . 124.3(6) ?
    C29 C28 C36 . . 127.4(7) ?
    C30 C29 C28 . . 106.6(6) ?
    C30 C29 C33 . . 124.9(6) ?
    C28 C29 C33 . . 128.3(6) ?
    C29 C30 N3 . . 107.5(5) ?
    C29 C30 C31 . . 128.5(6) ?
    N3 C30 C31 . . 123.8(6) ?
    C30 C31 H31A . . 109.5 ?
    C30 C31 H31B . . 109.5 ?
    H31A C31 H31B . . 109.5 ?
    C30 C31 H31C . . 109.5 ?
    H31A C31 H31C . . 109.5 ?
    H31B C31 H31C . . 109.5 ?
    C27 C32 H32A . . 109.5 ?
    C27 C32 H32B . . 109.5 ?
    H32A C32 H32B . . 109.5 ?
    C27 C32 H32C . . 109.5 ?
    H32A C32 H32C . . 109.5 ?
    H32B C32 H32C . . 109.5 ?
    O9 C33 O10 . . 122.5(7) ?
    O9 C33 C29 . . 124.3(7) ?
    O10 C33 C29 . . 113.0(6) ?
    O10 C34 C35 . . 107.7(7) ?
    O10 C34 H34A . . 110.2 ?
    C35 C34 H34A . . 110.2 ?
    O10 C34 H34B . . 110.2 ?
    C35 C34 H34B . . 110.2 ?
    H34A C34 H34B . . 108.5 ?
    C34 C35 H35A . . 109.5 ?
    C34 C35 H35B . . 109.5 ?
    H35A C35 H35B . . 109.5 ?
    C34 C35 H35C . . 109.5 ?
    H35A C35 H35C . . 109.5 ?
    H35B C35 H35C . . 109.5 ?
    O11 C36 O12 . . 121.9(6) ?
    O11 C36 C28 . . 124.6(7) ?
    O12 C36 C28 . . 113.5(6) ?
    C38 C37 O12 . . 110.6(7) ?
    C38 C37 H37A . . 109.5 ?
    O12 C37 H37A . . 109.5 ?
    C38 C37 H37B . . 109.5 ?
    O12 C37 H37B . . 109.5 ?
    H37A C37 H37B . . 108.1 ?
    C37 C38 H38A . . 109.5 ?
    C37 C38 H38B . . 109.5 ?
    H38A C38 H38B . . 109.5 ?
    C37 C38 H38C . . 109.5 ?
    H38A C38 H38C . . 109.5 ?
    H38B C38 H38C . . 109.5 ?
    N3 C39 C40 . . 111.8(4) ?
    N3 C39 H39A . . 109.3 ?
    C40 C39 H39A . . 109.3 ?
    N3 C39 H39B . . 109.3 ?
    C40 C39 H39B . . 109.3 ?
    H39A C39 H39B . . 107.9 ?
    N4 C40 C39 . . 112.0(5) ?
    N4 C40 H40A . . 109.2 ?
    C39 C40 H40A . . 109.2 ?
    N4 C40 H40B . . 109.2 ?
    C39 C40 H40B . . 109.2 ?
    H40A C40 H40B . . 107.9 ?
    C42 C41 N4 . . 107.9(5) ?
    C42 C41 C45 . . 133.2(6) ?
    N4 C41 C45 . . 118.9(6) ?
    C41 C42 C43 . . 108.5(5) ?
    C41 C42 C47 . . 122.3(6) ?
    C43 C42 C47 . . 128.8(6) ?
    C44 C43 C42 . . 108.2(5) ?
    C44 C43 C50 . . 121.6(6) ?
    C42 C43 C50 . . 129.5(6) ?
    C43 C44 N4 . . 107.2(5) ?
    C43 C44 C46 . . 132.2(5) ?
    N4 C44 C46 . . 120.6(5) ?
    C41 C45 H45A . . 109.5 ?
    C41 C45 H45B . . 109.5 ?
    H45A C45 H45B . . 109.5 ?
    C41 C45 H45C . . 109.5 ?
    H45A C45 H45C . . 109.5 ?
    H45B C45 H45C . . 109.5 ?
    C44 C46 H46A . . 109.5 ?
    C44 C46 H46B . . 109.5 ?
    H46A C46 H46B . . 109.5 ?
    C44 C46 H46C . . 109.5 ?
    H46A C46 H46C . . 109.5 ?
    H46B C46 H46C . . 109.5 ?
    O13 C47 O14 . . 123.9(7) ?
    O13 C47 C42 . . 123.8(8) ?
    O14 C47 C42 . . 112.3(6) ?
    C49 C48 O14 . . 110.0(8) ?
    C49 C48 H48A . . 109.7 ?
    O14 C48 H48A . . 109.7 ?
    C49 C48 H48B . . 109.7 ?
    O14 C48 H48B . . 109.7 ?
    H48A C48 H48B . . 108.2 ?
    C48 C49 H49A . . 109.5 ?
    C48 C49 H49B . . 109.5 ?
    H49A C49 H49B . . 109.5 ?
    C48 C49 H49C . . 109.5 ?
    H49A C49 H49C . . 109.5 ?
    H49B C49 H49C . . 109.5 ?
    O15 C50 O16 . . 121.2(6) ?
    O15 C50 C43 . . 127.1(6) ?
    O16 C50 C43 . . 111.6(5) ?
    C52 C51 O16 . . 111.3(7) ?
    C52 C51 H51A . . 109.4 ?
    O16 C51 H51A . . 109.4 ?
    C52 C51 H51B . . 109.4 ?
    O16 C51 H51B . . 109.4 ?
    H51A C51 H51B . . 108.0 ?
    C51 C52 H52A . . 109.5 ?
    C51 C52 H52B . . 109.5 ?
    H52A C52 H52B . . 109.5 ?
    C51 C52 H52C . . 109.5 ?
    H52A C52 H52C . . 109.5 ?
    H52B C52 H52C . . 109.5 ?
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_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C4 N1 C1 C2 . . . . 0.0(8) ?
    C13 N1 C1 C2 . . . . 179.5(6) ?
    C4 N1 C1 C5 . . . . -178.7(7) ?
    C13 N1 C1 C5 . . . . 0.8(11) ?
    N1 C1 C2 C3 . . . . -0.8(8) ?
    C5 C1 C2 C3 . . . . 177.9(8) ?
    N1 C1 C2 C10 . . . . -174.1(7) ?
    C5 C1 C2 C10 . . . . 4.6(13) ?
    C1 C2 C3 C4 . . . . 1.3(8) ?
    C10 C2 C3 C4 . . . . 174.1(8) ?
    C1 C2 C3 C7 . . . . 175.9(8) ?
    C10 C2 C3 C7 . . . . -11.2(13) ?
    C1 N1 C4 C3 . . . . 0.8(8) ?
    C13 N1 C4 C3 . . . . -178.7(6) ?
    C1 N1 C4 C6 . . . . -176.8(7) ?
    C13 N1 C4 C6 . . . . 3.7(11) ?
    C2 C3 C4 N1 . . . . -1.3(7) ?
    C7 C3 C4 N1 . . . . -176.2(7) ?
    C2 C3 C4 C6 . . . . 176.2(8) ?
    C7 C3 C4 C6 . . . . 1.3(12) ?
    C8 O4 C7 O3 . . . . -12.6(15) ?
    C8 O4 C7 C3 . . . . 172.6(8) ?
    C4 C3 C7 O3 . . . . -31.7(16) ?
    C2 C3 C7 O3 . . . . 154.5(11) ?
    C4 C3 C7 O4 . . . . 142.8(7) ?
    C2 C3 C7 O4 . . . . -31.1(12) ?
    C7 O4 C8 C9 . . . . 176.5(10) ?
    C11 O2 C10 O1 . . . . -8.6(13) ?
    C11 O2 C10 C2 . . . . 174.0(7) ?
    C1 C2 C10 O1 . . . . -34.0(13) ?
    C3 C2 C10 O1 . . . . 154.3(9) ?
    C1 C2 C10 O2 . . . . 143.3(8) ?
    C3 C2 C10 O2 . . . . -28.4(12) ?
    C10 O2 C11 C12 . . . . 178.7(8) ?
    C4 N1 C13 C14 . . . . -98.2(6) ?
    C1 N1 C13 C14 . . . . 82.3(7) ?
    C15 N2 C14 C13 . . . . -95.1(7) ?
    C18 N2 C14 C13 . . . . 84.4(7) ?
    N1 C13 C14 N2 . . . . 177.8(6) ?
    C18 N2 C15 C16 . . . . 0.8(7) ?
    C14 N2 C15 C16 . . . . -179.7(6) ?
    C18 N2 C15 C20 . . . . -175.6(6) ?
    C14 N2 C15 C20 . . . . 4.0(10) ?
    N2 C15 C16 C17 . . . . -0.9(7) ?
    C20 C15 C16 C17 . . . . 174.9(7) ?
    N2 C15 C16 C21 . . . . -176.2(6) ?
    C20 C15 C16 C21 . . . . -0.4(11) ?
    C15 C16 C17 C18 . . . . 0.7(7) ?
    C21 C16 C17 C18 . . . . 175.5(7) ?
    C15 C16 C17 C24 . . . . 171.3(7) ?
    C21 C16 C17 C24 . . . . -13.8(12) ?
    C16 C17 C18 N2 . . . . -0.2(7) ?
    C24 C17 C18 N2 . . . . -171.4(6) ?
    C16 C17 C18 C19 . . . . 176.3(7) ?
    C24 C17 C18 C19 . . . . 5.1(11) ?
    C15 N2 C18 C17 . . . . -0.3(7) ?
    C14 N2 C18 C17 . . . . -179.9(6) ?
    C15 N2 C18 C19 . . . . -177.4(6) ?
    C14 N2 C18 C19 . . . . 3.0(9) ?
    C22 O8 C21 O7 . . . . -1.9(10) ?
    C22 O8 C21 C16 . . . . 179.0(6) ?
    C15 C16 C21 O7 . . . . -54.0(10) ?
    C17 C16 C21 O7 . . . . 131.8(8) ?
    C15 C16 C21 O8 . . . . 125.2(7) ?
    C17 C16 C21 O8 . . . . -49.0(9) ?
    C21 O8 C22 C23 . . . . 171.4(8) ?
    C25 O6 C24 O5 . . . . -5.4(11) ?
    C25 O6 C24 C17 . . . . 179.3(6) ?
    C18 C17 C24 O5 . . . . -23.1(11) ?
    C16 C17 C24 O5 . . . . 167.7(7) ?
    C18 C17 C24 O6 . . . . 152.1(6) ?
    C16 C17 C24 O6 . . . . -17.2(10) ?
    C24 O6 C25 C26 . . . . -173.5(7) ?
    C30 N3 C27 C28 . . . . -1.1(7) ?
    C39 N3 C27 C28 . . . . -178.5(6) ?
    C30 N3 C27 C32 . . . . 177.2(7) ?
    C39 N3 C27 C32 . . . . -0.1(10) ?
    N3 C27 C28 C29 . . . . 0.7(7) ?
    C32 C27 C28 C29 . . . . -177.5(7) ?
    N3 C27 C28 C36 . . . . 171.8(6) ?
    C32 C27 C28 C36 . . . . -6.4(11) ?
    C27 C28 C29 C30 . . . . 0.0(7) ?
    C36 C28 C29 C30 . . . . -170.8(7) ?
    C27 C28 C29 C33 . . . . -176.4(7) ?
    C36 C28 C29 C33 . . . . 12.9(12) ?
    C28 C29 C30 N3 . . . . -0.6(7) ?
    C33 C29 C30 N3 . . . . 175.9(7) ?
    C28 C29 C30 C31 . . . . -176.1(7) ?
    C33 C29 C30 C31 . . . . 0.4(11) ?
    C27 N3 C30 C29 . . . . 1.1(7) ?
    C39 N3 C30 C29 . . . . 178.5(6) ?
    C27 N3 C30 C31 . . . . 176.9(6) ?
    C39 N3 C30 C31 . . . . -5.8(10) ?
    C34 O10 C33 O9 . . . . 5.2(11) ?
    C34 O10 C33 C29 . . . . -180.0(6) ?
    C30 C29 C33 O9 . . . . 46.6(11) ?
    C28 C29 C33 O9 . . . . -137.6(8) ?
    C30 C29 C33 O10 . . . . -128.1(7) ?
    C28 C29 C33 O10 . . . . 47.7(10) ?
    C33 O10 C34 C35 . . . . -177.7(7) ?
    C37 O12 C36 O11 . . . . 2.0(11) ?
    C37 O12 C36 C28 . . . . -178.6(6) ?
    C27 C28 C36 O11 . . . . 24.6(11) ?
    C29 C28 C36 O11 . . . . -166.1(7) ?
    C27 C28 C36 O12 . . . . -154.7(6) ?
    C29 C28 C36 O12 . . . . 14.5(10) ?
    C36 O12 C37 C38 . . . . -176.6(8) ?
    C27 N3 C39 C40 . . . . -83.5(7) ?
    C30 N3 C39 C40 . . . . 99.5(6) ?
    C44 N4 C40 C39 . . . . -81.7(7) ?
    C41 N4 C40 C39 . . . . 97.3(7) ?
    N3 C39 C40 N4 . . . . -180.0(6) ?
    C44 N4 C41 C42 . . . . -0.5(7) ?
    C40 N4 C41 C42 . . . . -179.7(6) ?
    C44 N4 C41 C45 . . . . 176.3(6) ?
    C40 N4 C41 C45 . . . . -2.9(10) ?
    N4 C41 C42 C43 . . . . 1.5(7) ?
    C45 C41 C42 C43 . . . . -174.7(7) ?
    N4 C41 C42 C47 . . . . 174.4(6) ?
    C45 C41 C42 C47 . . . . -1.7(12) ?
    C41 C42 C43 C44 . . . . -1.9(7) ?
    C47 C42 C43 C44 . . . . -174.3(7) ?
    C41 C42 C43 C50 . . . . -172.0(7) ?
    C47 C42 C43 C50 . . . . 15.6(12) ?
    C42 C43 C44 N4 . . . . 1.5(7) ?
    C50 C43 C44 N4 . . . . 172.6(6) ?
    C42 C43 C44 C46 . . . . -177.1(7) ?
    C50 C43 C44 C46 . . . . -6.0(11) ?
    C41 N4 C44 C43 . . . . -0.6(7) ?
    C40 N4 C44 C43 . . . . 178.5(6) ?
    C41 N4 C44 C46 . . . . 178.2(6) ?
    C40 N4 C44 C46 . . . . -2.7(10) ?
    C48 O14 C47 O13 . . . . 3.0(12) ?
    C48 O14 C47 C42 . . . . -175.9(7) ?
    C41 C42 C47 O13 . . . . 49.1(11) ?
    C43 C42 C47 O13 . . . . -139.4(8) ?
    C41 C42 C47 O14 . . . . -131.9(7) ?
    C43 C42 C47 O14 . . . . 39.5(10) ?
    C47 O14 C48 C49 . . . . 163.8(11) ?
    C51 O16 C50 O15 . . . . 8.7(11) ?
    C51 O16 C50 C43 . . . . -175.2(6) ?
    C44 C43 C50 O15 . . . . 28.1(12) ?
    C42 C43 C50 O15 . . . . -163.0(8) ?
    C44 C43 C50 O16 . . . . -147.8(6) ?
    C42 C43 C50 O16 . . . . 21.2(10) ?
    C50 O16 C51 C52 . . . . -173.6(7) ?