#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220669.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_7220669
loop_
_publ_author_name
'Bucinskas, Audrius'
'Bagdziunas, Gintautas'
'Tomkeviciene, Ausra'
'Volynyuk, Dmytro'
'Kostiv, Nataliya'
'Gudeika, Dalius'
'Jankauskas, Vygintas'
'Rutkis, Martins'
'Grazulevicius, Juozas V.'
_publ_section_title
;
 Structure--property relationship of isomeric
 diphenylethenyl-disubstituted dimethoxycarbazoles
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              49577
_journal_paper_doi               10.1039/C5RA09161F
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '2(C50 H49 N O2), C H4 O '
_chemical_formula_sum            'C101 H102 N2 O5'
_chemical_formula_weight         1423.85
_chemical_melting_point          417
_chemical_name_systematic
'2,7-Bis(2,2-diphenylethenyl)-9-(2-ethylhexyl)-3,6-dimethoxycarbazole '
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-07 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0202(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.8163(5)
_cell_length_b                   7.6277(2)
_cell_length_c                   26.4292(5)
_cell_measurement_reflns_used    2307
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      0.9
_cell_volume                     4195.78(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14982
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      1.118
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1524
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/THF'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1299P)²+3.2920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2709
_reflns_d_resolution_high        0.7692
_reflns_number_gt                5135
_reflns_number_total             9437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra09161f2.cif
_cod_data_source_block           AB9
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7220669
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' Compound AB 9'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            215.80
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.99964(15) 0.1366(4) 0.37006(11) 0.0288(7) Uani 1 1 d . . .
H1 H 0.9825 0.0895 0.3403 0.035 Uiso 1 1 calc R . .
C2 C 1.06201(14) 0.2017(4) 0.37122(11) 0.0293(7) Uani 1 1 d . . .
C3 C 1.08625(14) 0.2734(4) 0.41783(11) 0.0307(7) Uani 1 1 d . . .
C4 C 1.05041(15) 0.2768(4) 0.46099(11) 0.0304(7) Uani 1 1 d . . .
H4 H 1.0674 0.3232 0.4909 0.036 Uiso 1 1 calc R . .
C5 C 0.93235(14) 0.2250(4) 0.54789(11) 0.0294(7) Uani 1 1 d . . .
H5 H 0.9662 0.2767 0.5658 0.035 Uiso 1 1 calc R . .
C6 C 0.87586(15) 0.1830(4) 0.57180(10) 0.0293(7) Uani 1 1 d . . .
C7 C 0.82303(15) 0.1071(4) 0.54535(11) 0.0303(7) Uani 1 1 d . . .
C8 C 0.82849(14) 0.0709(4) 0.49402(11) 0.0299(7) Uani 1 1 d . . .
H8 H 0.7945 0.0201 0.4760 0.036 Uiso 1 1 calc R . .
N9 N 0.90098(12) 0.0837(3) 0.41979(8) 0.0289(6) Uani 1 1 d . A .
C10 C 0.96297(14) 0.1417(4) 0.41324(10) 0.0266(6) Uani 1 1 d . . .
C11 C 0.98765(14) 0.2092(4) 0.45922(10) 0.0271(6) Uani 1 1 d . . .
C12 C 0.93768(14) 0.1881(4) 0.49609(10) 0.0273(6) Uani 1 1 d . . .
C13 C 0.88524(14) 0.1117(4) 0.47011(10) 0.0271(6) Uani 1 1 d . . .
C14 C 1.10573(15) 0.1833(4) 0.32865(11) 0.0317(7) Uani 1 1 d . . .
H14 H 1.1540 0.1724 0.3364 0.038 Uiso 1 1 d R . .
C15 C 1.09274(15) 0.1650(4) 0.27860(11) 0.0322(7) Uani 1 1 d . . .
C16 C 1.02857(16) 0.1970(5) 0.25454(11) 0.0403(8) Uani 1 1 d . . .
C17 C 0.99369(17) 0.3472(5) 0.26447(13) 0.0462(9) Uani 1 1 d . . .
H17 H 1.0101 0.4296 0.2872 0.055 Uiso 1 1 calc R . .
C18 C 0.9345(2) 0.3762(8) 0.24095(16) 0.0741(15) Uani 1 1 d . . .
H18 H 0.9110 0.4764 0.2484 0.089 Uiso 1 1 calc R . .
C19 C 0.9109(2) 0.2566(11) 0.20673(18) 0.081(2) Uani 1 1 d . . .
H19 H 0.8710 0.2752 0.1912 0.118 Uiso 1 1 calc R . .
C20 C 0.9449(2) 0.1125(11) 0.1956(2) 0.090(2) Uani 1 1 d . . .
H20 H 0.9291 0.0333 0.1717 0.117 Uiso 1 1 calc R . .
C21 C 1.0030(2) 0.0821(7) 0.21936(16) 0.0716(14) Uani 1 1 d . . .
H21 H 1.0258 -0.0189 0.2115 0.086 Uiso 1 1 calc R . .
C22 C 1.14552(15) 0.1156(4) 0.24422(11) 0.0319(7) Uani 1 1 d . . .
C23 C 1.14682(17) 0.1749(5) 0.19434(12) 0.0379(8) Uani 1 1 d . . .
H23 H 1.1129 0.2423 0.1817 0.045 Uiso 1 1 calc R . .
C24 C 1.19762(18) 0.1351(5) 0.16335(13) 0.0434(9) Uani 1 1 d . . .
H24 H 1.1975 0.1753 0.1301 0.052 Uiso 1 1 calc R . .
C25 C 1.24883(17) 0.0356(5) 0.18149(13) 0.0448(9) Uani 1 1 d . . .
H25 H 1.2834 0.0113 0.1609 0.054 Uiso 1 1 calc R . .
C26 C 1.24786(17) -0.0268(5) 0.23036(13) 0.0436(9) Uani 1 1 d . . .
H26 H 1.2819 -0.0943 0.2427 0.052 Uiso 1 1 calc R . .
C27 C 1.19635(16) 0.0105(4) 0.26153(12) 0.0385(8) Uani 1 1 d . . .
H27 H 1.1958 -0.0350 0.2942 0.046 Uiso 1 1 calc R . .
O28 O 1.14790(10) 0.3377(3) 0.41465(8) 0.0402(6) Uani 1 1 d . . .
C29 C 1.17976(16) 0.3919(5) 0.46028(13) 0.0419(8) Uani 1 1 d . . .
H29A H 1.2221 0.4331 0.4527 0.063 Uiso 1 1 calc R . .
H29B H 1.1829 0.2944 0.4832 0.063 Uiso 1 1 calc R . .
H29C H 1.1558 0.4846 0.4756 0.063 Uiso 1 1 calc R . .
O30 O 0.86536(11) 0.2138(3) 0.62220(7) 0.0371(5) Uani 1 1 d . . .
C31 C 0.91578(17) 0.2912(5) 0.65150(12) 0.0408(8) Uani 1 1 d . . .
H31A H 0.9022 0.3051 0.6858 0.061 Uiso 1 1 calc R . .
H31B H 0.9262 0.4038 0.6376 0.061 Uiso 1 1 calc R . .
H31C H 0.9530 0.2169 0.6508 0.061 Uiso 1 1 calc R . .
C32 C 0.76546(15) 0.0602(4) 0.57387(11) 0.0332(7) Uani 1 1 d . . .
H32 H 0.7765 0.0539 0.6096 0.040 Uiso 1 1 d R . .
C33 C 0.70491(16) 0.0304(5) 0.55719(11) 0.0360(7) Uani 1 1 d . . .
C34 C 0.65479(16) -0.0269(5) 0.59327(12) 0.0372(8) Uani 1 1 d . . .
C35 C 0.66963(19) -0.1328(5) 0.63474(14) 0.0480(9) Uani 1 1 d . . .
H35 H 0.7115 -0.1732 0.6396 0.058 Uiso 1 1 calc R . .
C36 C 0.6226(2) -0.1791(6) 0.66914(15) 0.0569(11) Uani 1 1 d . . .
H36 H 0.6332 -0.2495 0.6968 0.068 Uiso 1 1 calc R . .
C37 C 0.5604(2) -0.1206(5) 0.66229(16) 0.0551(10) Uani 1 1 d . . .
H37 H 0.5291 -0.1506 0.6854 0.066 Uiso 1 1 calc R . .
C38 C 0.54487(18) -0.0182(6) 0.62141(15) 0.0551(10) Uani 1 1 d . . .
H38 H 0.5029 0.0210 0.6168 0.066 Uiso 1 1 calc R . .
C39 C 0.59141(17) 0.0277(6) 0.58677(14) 0.0497(9) Uani 1 1 d . . .
H39 H 0.5800 0.0959 0.5588 0.060 Uiso 1 1 calc R . .
C40 C 0.68196(17) 0.0603(6) 0.50419(13) 0.0493(10) Uani 1 1 d . . .
C41 C 0.6580(2) -0.0797(8) 0.47637(15) 0.0751(15) Uani 1 1 d . . .
H41 H 0.6573 -0.1908 0.4909 0.090 Uiso 1 1 calc R . .
C42 C 0.6351(3) -0.0569(12) 0.42748(18) 0.085(3) Uani 1 1 d . . .
H42 H 0.6190 -0.1519 0.4092 0.120 Uiso 1 1 calc R . .
C43 C 0.6363(3) 0.1057(14) 0.4063(2) 0.077(3) Uani 1 1 d . . .
H43 H 0.6209 0.1216 0.3733 0.112 Uiso 1 1 calc R . .
C44 C 0.6598(3) 0.2455(11) 0.4328(2) 0.087(2) Uani 1 1 d . . .
H44 H 0.6606 0.3559 0.4180 0.106 Uiso 1 1 calc R . .
C45 C 0.6826(2) 0.2229(8) 0.48239(16) 0.0704(14) Uani 1 1 d . . .
H45 H 0.6983 0.3185 0.5006 0.084 Uiso 1 1 calc R . .
C46 C 0.85686(15) 0.0283(4) 0.37976(11) 0.0332(7) Uani 1 1 d . . .
H46A H 0.8737 0.0931 0.3489 0.040 Uiso 1 1 d R A .
H46B H 0.8147 0.0908 0.3866 0.040 Uiso 1 1 d R . .
C47 C 0.8394(3) -0.1584(8) 0.3800(3) 0.0488(15) Uani 0.60 1 d P A 1
H47 H 0.8213 -0.1849 0.4132 0.059 Uiso 0.60 1 calc PR A 1
C48 C 0.8979(4) -0.2659(10) 0.3745(3) 0.0617(19) Uani 0.60 1 d P A 1
H48A H 0.9303 -0.2221 0.3981 0.074 Uiso 0.60 1 calc PR A 1
H48B H 0.9139 -0.2483 0.3406 0.074 Uiso 0.60 1 calc PR A 1
C49 C 0.8904(5) -0.4679(11) 0.3835(5) 0.070(3) Uani 0.60 1 d P A 1
H49A H 0.9308 -0.5250 0.3780 0.105 Uiso 0.60 1 calc PR A 1
H49B H 0.8586 -0.5140 0.3603 0.105 Uiso 0.60 1 calc PR A 1
H49C H 0.8772 -0.4885 0.4176 0.105 Uiso 0.60 1 calc PR A 1
C50 C 0.7858(3) -0.1915(9) 0.3393(2) 0.0507(16) Uani 0.60 1 d P A 1
H50A H 0.7687 -0.3085 0.3441 0.061 Uiso 0.60 1 calc PR A 1
H50B H 0.7511 -0.1090 0.3447 0.061 Uiso 0.60 1 calc PR A 1
C51 C 0.8072(3) -0.1747(8) 0.2852(2) 0.0425(14) Uani 0.60 1 d P A 1
H51A H 0.8368 -0.2694 0.2781 0.051 Uiso 0.60 1 calc PR A 1
H51B H 0.8305 -0.0653 0.2817 0.051 Uiso 0.60 1 calc PR A 1
C52 C 0.7523(4) -0.1790(10) 0.2458(3) 0.0575(17) Uani 0.60 1 d P A 1
H52A H 0.7278 -0.2860 0.2500 0.069 Uiso 0.60 1 calc PR A 1
H52B H 0.7238 -0.0808 0.2517 0.069 Uiso 0.60 1 calc PR A 1
C53 C 0.7762(5) -0.1702(17) 0.1920(3) 0.075(4) Uani 0.60 1 d P A 1
H53A H 0.7402 -0.1719 0.1688 0.127 Uiso 0.60 1 calc PR A 1
H53B H 0.8034 -0.2691 0.1856 0.127 Uiso 0.60 1 calc PR A 1
H53C H 0.8002 -0.0639 0.1875 0.127 Uiso 0.60 1 calc PR A 1
C54 C 0.8723(4) -0.1709(11) 0.3611(3) 0.0249(16) Uiso 0.40 1 d P A 2
H54 H 0.9180 -0.1837 0.3538 0.030 Uiso 0.40 1 calc PR A 2
C55 C 0.8528(4) -0.2979(10) 0.4047(3) 0.0329(15) Uiso 0.40 1 d P A 2
H55A H 0.8723 -0.2563 0.4361 0.032 Uiso 0.40 1 calc PR A 2
H55B H 0.8066 -0.2925 0.4083 0.032 Uiso 0.40 1 calc PR A 2
C56 C 0.8713(8) -0.481(2) 0.3974(6) 0.058(4) Uiso 0.40 1 d P A 2
H56A H 0.8506 -0.5528 0.4221 0.088 Uiso 0.40 1 calc PR A 2
H56B H 0.9171 -0.4921 0.4014 0.088 Uiso 0.40 1 calc PR A 2
H56C H 0.8585 -0.5182 0.3641 0.088 Uiso 0.40 1 calc PR A 2
C57 C 0.8304(5) -0.2127(13) 0.3131(3) 0.045(2) Uiso 0.40 1 d P A 2
H57A H 0.8277 -0.3388 0.3089 0.054 Uiso 0.40 1 calc PR A 2
H57B H 0.7872 -0.1687 0.3180 0.054 Uiso 0.40 1 calc PR A 2
C58 C 0.8568(6) -0.1334(16) 0.2661(4) 0.065(3) Uiso 0.40 1 d P A 2
H58A H 0.9020 -0.1628 0.2638 0.078 Uiso 0.40 1 calc PR A 2
H58B H 0.8533 -0.0068 0.2680 0.078 Uiso 0.40 1 calc PR A 2
C59 C 0.8213(7) -0.1985(19) 0.2188(5) 0.082(4) Uiso 0.40 1 d P A 2
H59A H 0.8422 -0.1437 0.1904 0.099 Uiso 0.40 1 calc PR A 2
H59B H 0.8305 -0.3229 0.2165 0.099 Uiso 0.40 1 calc PR A 2
C60 C 0.7516(9) -0.180(3) 0.2092(8) 0.084(6) Uiso 0.40 1 d P A 2
H60A H 0.7406 -0.2299 0.1768 0.131 Uiso 0.40 1 calc PR A 2
H60B H 0.7402 -0.0580 0.2093 0.131 Uiso 0.40 1 calc PR A 2
H60C H 0.7285 -0.2399 0.2351 0.131 Uiso 0.40 1 calc PR A 2
O1M O 0.9732(8) 0.082(2) 0.0434(6) 0.128(6) Uiso 0.50 1 d P . .
H1M H 0.9763 0.1968 0.0586 0.161 Uiso 0.50 1 d PR . .
C1M C 0.9701(10) 0.091(3) -0.0080(8) 0.117(8) Uiso 0.50 1 d P . .
H1MA H 0.9666 -0.0266 -0.0199 0.144 Uiso 0.50 1 d PR . .
H1MB H 1.0099 0.1391 -0.0182 0.144 Uiso 0.50 1 d PR . .
H1MC H 0.9357 0.1584 -0.0218 0.144 Uiso 0.50 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 C1 C2 120.0(3) . .
C10 C1 H1 120.0 . .
C2 C1 H1 120.0 . .
C1 C2 C3 118.1(3) . .
C1 C2 C14 122.8(3) . .
C3 C2 C14 118.9(3) . .
C4 C3 O28 124.3(3) . .
C4 C3 C2 122.2(3) . .
O28 C3 C2 113.5(2) . .
C3 C4 C11 118.9(3) . .
C3 C4 H4 120.5 . .
C11 C4 H4 120.5 . .
C6 C5 C12 118.8(3) . .
C6 C5 H5 120.6 . .
C12 C5 H5 120.6 . .
O30 C6 C5 123.7(3) . .
O30 C6 C7 114.4(3) . .
C5 C6 C7 121.9(3) . .
C8 C7 C6 119.1(3) . .
C8 C7 C32 122.2(3) . .
C6 C7 C32 118.6(3) . .
C13 C8 C7 119.0(3) . .
C13 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C10 N9 C13 107.9(2) . .
C10 N9 C46 125.7(2) . .
C13 N9 C46 125.8(3) . .
N9 C10 C1 128.7(3) . .
N9 C10 C11 109.7(2) . .
C1 C10 C11 121.6(3) . .
C4 C11 C10 119.2(3) . .
C4 C11 C12 134.3(3) . .
C10 C11 C12 106.5(3) . .
C5 C12 C13 119.0(3) . .
C5 C12 C11 134.8(3) . .
C13 C12 C11 106.2(2) . .
C8 C13 N9 128.2(3) . .
C8 C13 C12 122.1(3) . .
N9 C13 C12 109.7(2) . .
C15 C14 C2 130.1(3) . .
C15 C14 H14 111.4 . .
C2 C14 H14 118.3 . .
C14 C15 C22 119.1(3) . .
C14 C15 C16 124.2(3) . .
C22 C15 C16 116.6(3) . .
C21 C16 C17 117.2(4) . .
C21 C16 C15 121.1(3) . .
C17 C16 C15 121.6(3) . .
C16 C17 C18 120.8(4) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 119.7(5) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C20 C19 C18 120.3(5) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C21 120.1(5) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C16 121.9(5) . .
C20 C21 H21 119.1 . .
C16 C21 H21 119.1 . .
C23 C22 C27 117.9(3) . .
C23 C22 C15 121.5(3) . .
C27 C22 C15 120.6(3) . .
C24 C23 C22 121.1(3) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.4 . .
C23 C24 C25 120.4(3) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 119.3(3) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C27 120.6(3) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C26 C27 C22 120.6(3) . .
C26 C27 H27 119.7 . .
C22 C27 H27 119.7 . .
C3 O28 C29 118.1(2) . .
O28 C29 H29A 109.5 . .
O28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C6 O30 C31 118.1(2) . .
O30 C31 H31A 109.5 . .
O30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C7 129.7(3) . .
C33 C32 H32 121.0 . .
C7 C32 H32 109.3 . .
C32 C33 C40 124.4(3) . .
C32 C33 C34 120.1(3) . .
C40 C33 C34 115.5(3) . .
C39 C34 C35 117.9(3) . .
C39 C34 C33 120.4(3) . .
C35 C34 C33 121.7(3) . .
C34 C35 C36 120.8(4) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C37 C36 C35 120.1(4) . .
C37 C36 H36 119.9 . .
C35 C36 H36 120.0 . .
C38 C37 C36 119.8(3) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 120.4(4) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C38 C39 C34 120.9(4) . .
C38 C39 H39 119.5 . .
C34 C39 H39 119.5 . .
C45 C40 C41 118.8(4) . .
C45 C40 C33 122.0(4) . .
C41 C40 C33 119.2(4) . .
C42 C41 C40 121.0(6) . .
C42 C41 H41 119.5 . .
C40 C41 H41 119.5 . .
C43 C42 C41 119.4(6) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 120.6(5) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C43 C44 C45 120.0(6) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C40 C45 C44 120.1(6) . .
C40 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
N9 C46 C47 115.6(3) . .
N9 C46 C54 111.5(4) . .
C47 C46 C54 31.7(3) . .
N9 C46 H46A 102.6 . .
C47 C46 H46A 124.2 . .
C54 C46 H46A 97.9 . .
N9 C46 H46B 105.7 . .
C47 C46 H46B 103.8 . .
C54 C46 H46B 131.7 . .
H46A C46 H46B 102.9 . .
C46 C47 C48 109.4(6) . .
C46 C47 C50 109.1(5) . .
C48 C47 C50 115.0(6) . .
C46 C47 H47 107.7 . .
C48 C47 H47 107.7 . .
C50 C47 H47 107.7 . .
C47 C48 C49 116.5(7) . .
C47 C48 H48A 108.2 . .
C49 C48 H48A 108.2 . .
C47 C48 H48B 108.2 . .
C49 C48 H48B 108.1 . .
H48A C48 H48B 107.3 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.4 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 C47 114.8(5) . .
C51 C50 H50A 108.6 . .
C47 C50 H50A 108.6 . .
C51 C50 H50B 108.6 . .
C47 C50 H50B 108.6 . .
H50A C50 H50B 107.5 . .
C50 C51 C52 114.3(5) . .
C50 C51 H51A 108.7 . .
C52 C51 H51A 108.7 . .
C50 C51 H51B 108.7 . .
C52 C51 H51B 108.7 . .
H51A C51 H51B 107.6 . .
C53 C52 C51 112.5(6) . .
C53 C52 H52A 109.1 . .
C51 C52 H52A 109.1 . .
C53 C52 H52B 109.1 . .
C51 C52 H52B 109.1 . .
H52A C52 H52B 107.8 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C57 C54 C55 108.9(7) . .
C57 C54 C46 109.0(7) . .
C55 C54 C46 107.4(6) . .
C57 C54 H54 110.5 . .
C55 C54 H54 110.5 . .
C46 C54 H54 110.5 . .
C56 C55 C54 115.0(8) . .
C56 C55 H55A 108.5 . .
C54 C55 H55A 108.5 . .
C56 C55 H55B 108.6 . .
C54 C55 H55B 108.5 . .
H55A C55 H55B 107.5 . .
C55 C56 H56A 109.3 . .
C55 C56 H56B 109.6 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C54 112.7(8) . .
C58 C57 H57A 109.1 . .
C54 C57 H57A 109.1 . .
C58 C57 H57B 109.1 . .
C54 C57 H57B 109.1 . .
H57A C57 H57B 107.8 . .
C57 C58 C59 111.7(10) . .
C57 C58 H58A 109.3 . .
C59 C58 H58A 109.3 . .
C57 C58 H58B 109.3 . .
C59 C58 H58B 109.3 . .
H58A C58 H58B 107.9 . .
C60 C59 C58 124.9(13) . .
C60 C59 H59A 106.1 . .
C58 C59 H59A 106.1 . .
C60 C59 H59B 106.1 . .
C58 C59 H59B 106.1 . .
H59A C59 H59B 106.3 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C1M O1M H1M 112.2 . .
O1M C1M C1M 74.0(15) . 3_755
O1M C1M H1MA 106.7 . .
C1M C1M H1MA 55.6 3_755 .
O1M C1M H1MB 106.0 . .
C1M C1M H1MB 77.0 3_755 .
H1MA C1M H1MB 109.5 . .
O1M C1M H1MC 115.5 . .
C1M C1M H1MC 165.0 3_755 .
H1MA C1M H1MC 109.5 . .
H1MB C1M H1MC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C10 1.385(4) .
C1 C2 1.390(4) .
C1 H1 0.9300 .
C2 C3 1.431(4) .
C2 C14 1.466(4) .
C3 C4 1.374(4) .
C3 O28 1.378(4) .
C4 C11 1.405(4) .
C4 H4 0.9300 .
C5 C6 1.382(4) .
C5 C12 1.404(4) .
C5 H5 0.9300 .
C6 O30 1.374(3) .
C6 C7 1.416(4) .
C7 C8 1.391(4) .
C7 C32 1.471(4) .
C8 C13 1.385(4) .
C8 H8 0.9300 .
N9 C10 1.378(4) .
N9 C13 1.392(4) .
N9 C46 1.452(4) .
C10 C11 1.408(4) .
C11 C12 1.447(4) .
C12 C13 1.405(4) .
C14 C15 1.353(4) .
C14 H14 1.0258 .
C15 C22 1.487(4) .
C15 C16 1.489(5) .
C16 C21 1.378(5) .
C16 C17 1.384(5) .
C17 C18 1.388(5) .
C17 H17 0.9300 .
C18 C19 1.370(8) .
C18 H18 0.9300 .
C19 C20 1.344(9) .
C19 H19 0.9300 .
C20 C21 1.373(7) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.395(4) .
C22 C27 1.398(5) .
C23 C24 1.383(5) .
C23 H23 0.9300 .
C24 C25 1.387(5) .
C24 H24 0.9300 .
C25 C26 1.377(5) .
C25 H25 0.9300 .
C26 C27 1.393(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
O28 C29 1.427(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
O30 C31 1.422(4) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.347(4) .
C32 H32 0.9698 .
C33 C40 1.490(5) .
C33 C34 1.491(4) .
C34 C39 1.391(5) .
C34 C35 1.392(5) .
C35 C36 1.393(5) .
C35 H35 0.9300 .
C36 C37 1.378(6) .
C36 H36 0.9300 .
C37 C38 1.367(6) .
C37 H37 0.9300 .
C38 C39 1.390(5) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C45 1.368(6) .
C40 C41 1.385(6) .
C41 C42 1.380(6) .
C41 H41 0.9300 .
C42 C43 1.362(11) .
C42 H42 0.9300 .
C43 C44 1.363(10) .
C43 H43 0.9300 .
C44 C45 1.396(7) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.470(7) .
C46 C54 1.631(9) .
C46 H46A 1.0202 .
C46 H46B 1.0173 .
C47 C48 1.477(10) .
C47 C50 1.558(8) .
C47 H47 0.9800 .
C48 C49 1.567(12) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.511(9) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.533(9) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.517(12) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 C57 1.559(12) .
C54 C55 1.563(10) .
C54 H54 0.9800 .
C55 C56 1.462(19) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.496(14) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.524(17) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.48(2) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
O1M C1M 1.36(2) .
O1M H1M 0.9634 .
C1M C1M 1.90(4) 3_755
C1M H1MA 0.9500 .
C1M H1MB 0.9498 .
C1M H1MC 0.9501 .
