#------------------------------------------------------------------------------
#$Date: 2019-10-02 12:28:48 +0300 (Wed, 02 Oct 2019) $
#$Revision: 219023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234309.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_7234309
loop_
_publ_author_name
'Bin-Bin Ma'
'Hua Zhang'
'Yu Wang'
'Yu-Xin Peng'
'Wei Huang'
'Ming-Kui Wang'
'Yan Shen'
_publ_section_title
;
 Visualized acid-base discoloration and optoelectronic investigations of
 azines and azomethines having double
 4-[N,N-di(4-methoxyphenyl)amino]phenyl terminals
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7748
_journal_page_last               7755
_journal_paper_doi               10.1039/C5TC00909J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C41 H37 N3 O4'
_chemical_formula_sum            'C41 H37 N3 O4'
_chemical_formula_weight         635.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.537(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.928(2)
_cell_length_b                   10.0003(11)
_cell_length_c                   33.930(4)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.576
_cell_measurement_theta_min      2.379
_cell_volume                     6931.8(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2000)'
_computing_data_reduction        'SAINT (BRUKER 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            37473
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         12198
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0208P)²+0.3900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                4109
_reflns_number_total             12198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7748.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6931.6(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7234309
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
C1 C 0.3931(2) -0.0317(6) 0.64364(19) 0.0960(19) Uani 1 1 d DU . .
C2 C 0.4288(2) -0.1262(6) 0.62763(15) 0.0947(17) Uani 1 1 d . . .
H2 H 0.4422 -0.1075 0.6038 0.114 Uiso 1 1 calc R . .
C3 C 0.44466(19) -0.2475(5) 0.64651(14) 0.0803(14) Uani 1 1 d . . .
H3 H 0.4675 -0.3104 0.6348 0.096 Uiso 1 1 calc R . .
C4 C 0.42738(19) -0.2774(4) 0.68241(13) 0.0653(12) Uani 1 1 d . . .
C5 C 0.39183(19) -0.1832(5) 0.69800(13) 0.0789(13) Uani 1 1 d . . .
H5 H 0.3784 -0.2012 0.7219 0.095 Uiso 1 1 calc R . .
C6 C 0.3758(2) -0.0625(5) 0.67882(18) 0.1009(17) Uani 1 1 d . . .
H6 H 0.3523 -0.0003 0.6903 0.121 Uiso 1 1 calc R . .
C8 C 0.5078(2) -0.4551(5) 0.70064(13) 0.0717(13) Uani 1 1 d . . .
C9 C 0.5614(3) -0.3747(5) 0.71188(14) 0.1061(17) Uani 1 1 d . . .
H9 H 0.5559 -0.2879 0.7204 0.127 Uiso 1 1 calc R . .
C10 C 0.6229(3) -0.4186(6) 0.71095(17) 0.1170(19) Uani 1 1 d . . .
H10 H 0.6588 -0.3622 0.7183 0.140 Uiso 1 1 calc R . .
C11 C 0.6305(3) -0.5460(6) 0.69907(16) 0.0933(17) Uani 1 1 d . . .
C12 C 0.5797(3) -0.6319(5) 0.68836(13) 0.0917(15) Uani 1 1 d . . .
H12 H 0.5861 -0.7193 0.6807 0.110 Uiso 1 1 calc R . .
C13 C 0.5160(2) -0.5832(5) 0.68933(13) 0.0884(14) Uani 1 1 d . . .
H13 H 0.4799 -0.6393 0.6822 0.106 Uiso 1 1 calc R . .
C14 C 0.7077(2) -0.7127(6) 0.68834(17) 0.148(2) Uani 1 1 d U . .
H14A H 0.7104 -0.7722 0.7109 0.222 Uiso 1 1 calc R . .
H14B H 0.7483 -0.7148 0.6795 0.222 Uiso 1 1 calc R . .
H14C H 0.6728 -0.7406 0.6666 0.222 Uiso 1 1 calc R . .
C15 C 0.4111(2) -0.4506(4) 0.73059(13) 0.0604(11) Uani 1 1 d . . .
C16 C 0.44299(18) -0.4825(4) 0.76927(13) 0.0675(12) Uani 1 1 d . . .
H16 H 0.4879 -0.4692 0.7771 0.081 Uiso 1 1 calc R . .
C17 C 0.4098(2) -0.5337(4) 0.79670(12) 0.0733(13) Uani 1 1 d . . .
H17 H 0.4323 -0.5550 0.8227 0.088 Uiso 1 1 calc R . .
C18 C 0.3439(2) -0.5532(4) 0.78580(14) 0.0683(12) Uani 1 1 d . . .
C19 C 0.31081(19) -0.5206(4) 0.74702(14) 0.0746(13) Uani 1 1 d . . .
H19 H 0.2657 -0.5326 0.7395 0.090 Uiso 1 1 calc R . .
C20 C 0.3442(2) -0.4709(4) 0.71989(12) 0.0752(13) Uani 1 1 d . . .
H20 H 0.3217 -0.4505 0.6938 0.090 Uiso 1 1 calc R . .
C21 C 0.3376(2) -0.6383(5) 0.85013(13) 0.1155(19) Uani 1 1 d . . .
H21A H 0.3723 -0.7007 0.8497 0.173 Uiso 1 1 calc R . .
H21B H 0.3067 -0.6775 0.8639 0.173 Uiso 1 1 calc R . .
H21C H 0.3554 -0.5583 0.8639 0.173 Uiso 1 1 calc R . .
C22 C 0.3508(3) 0.2934(6) 0.5969(2) 0.120(2) Uani 1 1 d DU . .
C23 C 0.3632(2) 0.3214(5) 0.5597(2) 0.1010(19) Uani 1 1 d . . .
H23 H 0.3816 0.2549 0.5465 0.121 Uiso 1 1 calc R . .
C24 C 0.34938(19) 0.4446(5) 0.54074(14) 0.0839(14) Uani 1 1 d . . .
H24 H 0.3604 0.4606 0.5161 0.101 Uiso 1 1 calc R . .
C25 C 0.3190(2) 0.5439(5) 0.55880(15) 0.0821(14) Uani 1 1 d . . .
C26 C 0.3049(3) 0.5176(5) 0.59621(15) 0.121(2) Uani 1 1 d . . .
H26 H 0.2843 0.5814 0.6090 0.145 Uiso 1 1 calc R . .
C27 C 0.3223(3) 0.3933(6) 0.61412(15) 0.134(2) Uani 1 1 d . . .
H27 H 0.3138 0.3780 0.6395 0.161 Uiso 1 1 calc R . .
C28 C 0.2494(2) 0.7406(5) 0.54654(13) 0.0721(13) Uani 1 1 d . . .
C29 C 0.2570(2) 0.8686(5) 0.56017(13) 0.0827(14) Uani 1 1 d . . .
H29 H 0.2986 0.9065 0.5652 0.099 Uiso 1 1 calc R . .
C30 C 0.2052(3) 0.9443(5) 0.56686(13) 0.0923(15) Uani 1 1 d . . .
H30 H 0.2120 1.0311 0.5767 0.111 Uiso 1 1 calc R . .
C31 C 0.1435(3) 0.8900(7) 0.55876(15) 0.0948(17) Uani 1 1 d . . .
C32 C 0.1341(3) 0.7624(7) 0.54455(16) 0.1104(19) Uani 1 1 d . . .
H32 H 0.0923 0.7256 0.5388 0.132 Uiso 1 1 calc R . .
C33 C 0.1869(3) 0.6878(5) 0.53866(13) 0.0997(16) Uani 1 1 d . . .
H33 H 0.1802 0.6004 0.5292 0.120 Uiso 1 1 calc R . .
C34 C 0.0319(3) 0.9301(8) 0.55594(18) 0.237(4) Uani 1 1 d . . .
H34A H 0.0220 0.8986 0.5286 0.356 Uiso 1 1 calc R . .
H34B H 0.0025 1.0014 0.5588 0.356 Uiso 1 1 calc R . .
H34C H 0.0268 0.8582 0.5738 0.356 Uiso 1 1 calc R . .
C35 C 0.3326(2) 0.7092(4) 0.50728(14) 0.0699(12) Uani 1 1 d . . .
C36 C 0.3990(2) 0.7355(5) 0.51322(15) 0.0963(17) Uani 1 1 d . . .
H36 H 0.4256 0.7259 0.5389 0.116 Uiso 1 1 calc R . .
C37 C 0.4266(2) 0.7760(5) 0.4812(2) 0.1014(18) Uani 1 1 d . . .
H37 H 0.4713 0.7917 0.4852 0.122 Uiso 1 1 calc R . .
C38 C 0.3868(3) 0.7919(5) 0.44450(18) 0.0862(15) Uani 1 1 d . . .
C39 C 0.3220(2) 0.7663(4) 0.43841(13) 0.0801(14) Uani 1 1 d . . .
H39 H 0.2956 0.7767 0.4127 0.096 Uiso 1 1 calc R . .
C40 C 0.29461(19) 0.7255(4) 0.46950(14) 0.0724(13) Uani 1 1 d . . .
H40 H 0.2499 0.7087 0.4649 0.087 Uiso 1 1 calc R . .
C41 C 0.4749(2) 0.8505(5) 0.41360(17) 0.158(3) Uani 1 1 d . . .
H41A H 0.4896 0.9160 0.4343 0.237 Uiso 1 1 calc R . .
H41B H 0.4833 0.8821 0.3885 0.237 Uiso 1 1 calc R . .
H41C H 0.4980 0.7681 0.4209 0.237 Uiso 1 1 calc R . .
C42 C 0.1201(2) 0.4593(4) 0.34510(12) 0.0676(12) Uani 1 1 d . . .
C43 C 0.16334(18) 0.3747(4) 0.33184(11) 0.0684(12) Uani 1 1 d . . .
H43 H 0.2063 0.4030 0.3339 0.082 Uiso 1 1 calc R . .
C44 C 0.14522(18) 0.2489(4) 0.31557(11) 0.0669(12) Uani 1 1 d . . .
H44 H 0.1756 0.1941 0.3072 0.080 Uiso 1 1 calc R . .
C45 C 0.08059(19) 0.2063(4) 0.31205(11) 0.0603(11) Uani 1 1 d . . .
C46 C 0.03751(18) 0.2919(4) 0.32542(11) 0.0693(12) Uani 1 1 d . . .
H46 H -0.0055 0.2643 0.3235 0.083 Uiso 1 1 calc R . .
C47 C 0.05617(19) 0.4161(4) 0.34137(11) 0.0741(13) Uani 1 1 d . . .
H47 H 0.0258 0.4712 0.3496 0.089 Uiso 1 1 calc R . .
C48 C 0.08799(18) 0.0271(5) 0.26300(13) 0.0595(11) Uani 1 1 d . . .
C49 C 0.10617(18) -0.1038(5) 0.26286(13) 0.0696(12) Uani 1 1 d . . .
H49 H 0.1005 -0.1592 0.2838 0.084 Uiso 1 1 calc R . .
C50 C 0.13300(17) -0.1565(4) 0.23215(14) 0.0672(12) Uani 1 1 d . . .
H50 H 0.1446 -0.2463 0.2324 0.081 Uiso 1 1 calc R . .
C51 C 0.14210(19) -0.0744(5) 0.20153(15) 0.0680(12) Uani 1 1 d . . .
C52 C 0.1227(2) 0.0562(5) 0.20074(13) 0.0797(13) Uani 1 1 d . . .
H52 H 0.1279 0.1112 0.1796 0.096 Uiso 1 1 calc R . .
C53 C 0.09529(18) 0.1068(4) 0.23108(14) 0.0745(13) Uani 1 1 d . . .
H53 H 0.0816 0.1954 0.2300 0.089 Uiso 1 1 calc R . .
C54 C 0.1888(2) -0.2490(5) 0.16836(14) 0.1167(18) Uani 1 1 d . . .
H54A H 0.2209 -0.2714 0.1923 0.175 Uiso 1 1 calc R . .
H54B H 0.2071 -0.2624 0.1450 0.175 Uiso 1 1 calc R . .
H54C H 0.1511 -0.3051 0.1665 0.175 Uiso 1 1 calc R . .
C55 C -0.00007(19) 0.0259(4) 0.30007(14) 0.0643(12) Uani 1 1 d . . .
C56 C -0.0532(2) 0.0145(4) 0.26782(12) 0.0708(12) Uani 1 1 d . . .
H56 H -0.0492 0.0401 0.2421 0.085 Uiso 1 1 calc R . .
C57 C -0.1125(2) -0.0349(5) 0.27360(17) 0.0845(15) Uani 1 1 d . . .
H57 H -0.1484 -0.0414 0.2520 0.101 Uiso 1 1 calc R . .
C58 C -0.1175(2) -0.0737(5) 0.3113(2) 0.0872(15) Uani 1 1 d . . .
C59 C -0.0656(3) -0.0651(5) 0.34326(14) 0.0925(15) Uani 1 1 d . . .
H59 H -0.0698 -0.0923 0.3688 0.111 Uiso 1 1 calc R . .
C60 C -0.0066(2) -0.0155(4) 0.33749(14) 0.0816(14) Uani 1 1 d . . .
H60 H 0.0291 -0.0102 0.3592 0.098 Uiso 1 1 calc R . .
C61 C -0.2269(2) -0.1399(6) 0.28966(19) 0.169(3) Uani 1 1 d . . .
H61A H -0.2402 -0.0539 0.2782 0.254 Uiso 1 1 calc R . .
H61B H -0.2622 -0.1795 0.2995 0.254 Uiso 1 1 calc R . .
H61C H -0.2156 -0.1966 0.2694 0.254 Uiso 1 1 calc R . .
C62 C 0.11360(18) 0.6546(4) 0.38360(12) 0.0679(12) Uani 1 1 d . . .
H62 H 0.0791 0.6134 0.3921 0.082 Uiso 1 1 calc R . .
C63 C 0.13354(18) 0.7873(5) 0.39813(13) 0.0631(12) Uani 1 1 d . . .
C64 C 0.17039(18) 0.8701(5) 0.37918(12) 0.0677(12) Uani 1 1 d . . .
H64 H 0.1823 0.8410 0.3558 0.081 Uiso 1 1 calc R . .
C65 C 0.18991(16) 0.9958(4) 0.39438(12) 0.0647(12) Uani 1 1 d . . .
H65 H 0.2137 1.0505 0.3806 0.078 Uiso 1 1 calc R . .
C66 C 0.17446(18) 1.0409(4) 0.42977(13) 0.0602(11) Uani 1 1 d . . .
C67 C 0.13611(18) 0.9592(5) 0.44828(12) 0.0684(12) Uani 1 1 d . . .
H67 H 0.1240 0.9882 0.4717 0.082 Uiso 1 1 calc R . .
C68 C 0.11559(17) 0.8353(5) 0.43241(13) 0.0696(12) Uani 1 1 d . . .
H68 H 0.0892 0.7831 0.4450 0.084 Uiso 1 1 calc R . .
C69 C 0.26095(19) 1.2119(5) 0.44367(12) 0.0641(12) Uani 1 1 d . . .
C70 C 0.3154(2) 1.1299(4) 0.45471(11) 0.0739(12) Uani 1 1 d . . .
H70 H 0.3106 1.0441 0.4642 0.089 Uiso 1 1 calc R . .
C71 C 0.3763(2) 1.1738(5) 0.45179(12) 0.0778(14) Uani 1 1 d . . .
H71 H 0.4121 1.1167 0.4585 0.093 Uiso 1 1 calc R . .
C72 C 0.3849(2) 1.3017(5) 0.43897(13) 0.0698(12) Uani 1 1 d . . .
C73 C 0.3321(2) 1.3869(4) 0.42963(11) 0.0712(12) Uani 1 1 d . . .
H73 H 0.3376 1.4743 0.4216 0.085 Uiso 1 1 calc R . .
C74 C 0.27067(19) 1.3407(5) 0.43227(12) 0.0692(12) Uani 1 1 d . . .
H74 H 0.2351 1.3986 0.4262 0.083 Uiso 1 1 calc R . .
C75 C 0.4589(2) 1.4654(5) 0.42397(16) 0.1231(19) Uani 1 1 d . . .
H75A H 0.4287 1.4855 0.3991 0.185 Uiso 1 1 calc R . .
H75B H 0.5029 1.4719 0.4201 0.185 Uiso 1 1 calc R . .
H75C H 0.4528 1.5279 0.4443 0.185 Uiso 1 1 calc R . .
C76 C 0.1638(2) 1.2347(4) 0.47184(14) 0.0689(12) Uani 1 1 d . . .
C77 C 0.1044(2) 1.2913(5) 0.45707(14) 0.1026(17) Uani 1 1 d . . .
H77 H 0.0861 1.2867 0.4296 0.123 Uiso 1 1 calc R . .
C78 C 0.0707(2) 1.3560(5) 0.48260(16) 0.1138(19) Uani 1 1 d . . .
H78 H 0.0301 1.3946 0.4722 0.137 Uiso 1 1 calc R . .
C79 C 0.0974(2) 1.3629(5) 0.52347(16) 0.0828(14) Uani 1 1 d . . .
C80 C 0.1575(2) 1.3093(5) 0.53823(13) 0.0874(15) Uani 1 1 d . . .
H80 H 0.1763 1.3146 0.5657 0.105 Uiso 1 1 calc R . .
C81 C 0.19051(19) 1.2466(4) 0.51210(15) 0.0792(13) Uani 1 1 d . . .
H81 H 0.2320 1.2117 0.5223 0.095 Uiso 1 1 calc R . .
C82 C 0.0825(3) 1.4289(6) 0.58875(16) 0.164(3) Uani 1 1 d . . .
H82A H 0.0876 1.3388 0.5987 0.246 Uiso 1 1 calc R . .
H82B H 0.0515 1.4751 0.6009 0.246 Uiso 1 1 calc R . .
H82C H 0.1240 1.4739 0.5954 0.246 Uiso 1 1 calc R . .
N1 N 0.44532(16) -0.4005(4) 0.70168(10) 0.0745(10) Uani 1 1 d . . .
N2 N 0.30405(18) 0.6669(4) 0.53923(11) 0.0851(11) Uani 1 1 d . . .
N4 N 0.06047(15) 0.0811(3) 0.29459(10) 0.0658(9) Uani 1 1 d . . .
N5 N 0.19714(15) 1.1663(3) 0.44557(10) 0.0747(10) Uani 1 1 d . . .
N6 N 0.14225(16) 0.5927(4) 0.35938(11) 0.0889(12) Uani 1 1 d . . .
O1 O 0.69588(17) -0.5840(4) 0.69990(13) 0.1394(14) Uani 1 1 d U . .
O2 O 0.30585(13) -0.6065(3) 0.81019(10) 0.0960(10) Uani 1 1 d . . .
O3 O 0.0956(2) 0.9763(4) 0.56562(11) 0.1503(16) Uani 1 1 d . . .
O4 O 0.40878(16) 0.8296(4) 0.40949(11) 0.1232(13) Uani 1 1 d . . .
O5 O 0.17038(14) -0.1140(3) 0.17022(9) 0.0937(10) Uani 1 1 d . . .
O6 O -0.17431(19) -0.1253(4) 0.32052(12) 0.1318(14) Uani 1 1 d . . .
O7 O 0.44742(13) 1.3345(3) 0.43628(10) 0.1017(11) Uani 1 1 d . . .
O8 O 0.05980(15) 1.4271(4) 0.54654(11) 0.1257(13) Uani 1 1 d . . .
C7 C 0.3837(3) 0.0777(5) 0.6170(2) 0.134(3) Uani 1 1 d DU . .
N3 N 0.3651(2) 0.1650(4) 0.6189(2) 0.191(3) Uani 1 1 d DU . .
H3A H 0.3523 0.1704 0.6413 0.229 Uiso 1 1 calc R . .
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
C6 C1 C2 117.3(5) . .
C6 C1 C7 135.7(7) . .
C2 C1 C7 106.9(6) . .
C3 C2 C1 120.9(5) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C4 C3 C2 121.3(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 117.4(4) . .
C5 C4 N1 122.2(4) . .
C3 C4 N1 120.4(5) . .
C4 C5 C6 121.0(5) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C1 C6 C5 122.0(5) . .
C1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C13 C8 C9 119.2(5) . .
C13 C8 N1 122.8(5) . .
C9 C8 N1 118.0(5) . .
C10 C9 C8 121.7(5) . .
C10 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C11 C10 C9 118.8(5) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C12 C11 C10 122.6(5) . .
C12 C11 O1 122.3(5) . .
C10 C11 O1 115.0(6) . .
C11 C12 C13 117.4(5) . .
C11 C12 H12 121.3 . .
C13 C12 H12 121.3 . .
C8 C13 C12 120.3(5) . .
C8 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
O1 C14 H14A 109.5 . .
O1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 118.1(4) . .
C16 C15 N1 121.7(4) . .
C20 C15 N1 120.2(4) . .
C15 C16 C17 121.4(4) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C18 C17 C16 120.0(4) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 O2 125.2(4) . .
C17 C18 C19 119.5(4) . .
O2 C18 C19 115.2(4) . .
C20 C19 C18 120.1(4) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
C19 C20 C15 120.9(4) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
O2 C21 H21A 109.5 . .
O2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 115.7(6) . .
C27 C22 N3 118.6(7) . .
C23 C22 N3 125.7(7) . .
C22 C23 C24 123.0(6) . .
C22 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C25 C24 C23 119.8(5) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C26 C25 C24 118.4(5) . .
C26 C25 N2 122.0(5) . .
C24 C25 N2 119.6(5) . .
C25 C26 C27 118.6(5) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C22 C27 C26 124.4(6) . .
C22 C27 H27 117.8 . .
C26 C27 H27 117.8 . .
C29 C28 C33 117.6(5) . .
C29 C28 N2 120.4(5) . .
C33 C28 N2 122.0(5) . .
C28 C29 C30 122.2(5) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C31 C30 C29 119.2(5) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C32 C31 C30 119.9(6) . .
C32 C31 O3 126.2(6) . .
C30 C31 O3 113.9(6) . .
C31 C32 C33 119.9(6) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C28 C33 C32 121.2(5) . .
C28 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
O3 C34 H34A 109.5 . .
O3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C40 C35 C36 118.4(4) . .
C40 C35 N2 120.0(4) . .
C36 C35 N2 121.6(5) . .
C35 C36 C37 120.9(4) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C36 118.5(5) . .
C38 C37 H37 120.8 . .
C36 C37 H37 120.8 . .
C37 C38 C39 121.0(5) . .
C37 C38 O4 124.1(5) . .
C39 C38 O4 114.8(5) . .
C38 C39 C40 120.9(4) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C35 C40 C39 120.3(4) . .
C35 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
O4 C41 H41A 109.5 . .
O4 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O4 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C47 117.8(4) . .
C43 C42 N6 118.9(4) . .
C47 C42 N6 123.1(4) . .
C42 C43 C44 122.7(4) . .
C42 C43 H43 118.7 . .
C44 C43 H43 118.7 . .
C43 C44 C45 119.0(4) . .
C43 C44 H44 120.5 . .
C45 C44 H44 120.5 . .
C46 C45 C44 117.9(4) . .
C46 C45 N4 121.9(4) . .
C44 C45 N4 120.1(4) . .
C47 C46 C45 122.4(4) . .
C47 C46 H46 118.8 . .
C45 C46 H46 118.8 . .
C46 C47 C42 120.2(4) . .
C46 C47 H47 119.9 . .
C42 C47 H47 119.9 . .
C49 C48 C53 118.2(4) . .
C49 C48 N4 121.6(4) . .
C53 C48 N4 120.2(4) . .
C48 C49 C50 121.7(4) . .
C48 C49 H49 119.2 . .
C50 C49 H49 119.2 . .
C51 C50 C49 119.1(4) . .
C51 C50 H50 120.5 . .
C49 C50 H50 120.5 . .
C52 C51 C50 119.9(5) . .
C52 C51 O5 115.7(5) . .
C50 C51 O5 124.4(5) . .
C51 C52 C53 120.4(5) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C52 C53 C48 120.6(4) . .
C52 C53 H53 119.7 . .
C48 C53 H53 119.7 . .
O5 C54 H54A 109.5 . .
O5 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O5 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C60 C55 C56 118.9(4) . .
C60 C55 N4 120.4(4) . .
C56 C55 N4 120.7(4) . .
C55 C56 C57 120.4(4) . .
C55 C56 H56 119.8 . .
C57 C56 H56 119.8 . .
C58 C57 C56 119.1(4) . .
C58 C57 H57 120.5 . .
C56 C57 H57 120.5 . .
C59 C58 C57 121.4(5) . .
C59 C58 O6 114.6(6) . .
C57 C58 O6 124.0(5) . .
C58 C59 C60 119.5(5) . .
C58 C59 H59 120.3 . .
C60 C59 H59 120.3 . .
C55 C60 C59 120.7(4) . .
C55 C60 H60 119.6 . .
C59 C60 H60 119.6 . .
O6 C61 H61A 109.5 . .
O6 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
O6 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N6 C62 C63 121.6(4) . .
N6 C62 H62 119.2 . .
C63 C62 H62 119.2 . .
C64 C63 C68 117.6(4) . .
C64 C63 C62 122.7(4) . .
C68 C63 C62 119.6(4) . .
C63 C64 C65 121.3(4) . .
C63 C64 H64 119.3 . .
C65 C64 H64 119.3 . .
C66 C65 C64 120.8(4) . .
C66 C65 H65 119.6 . .
C64 C65 H65 119.6 . .
C65 C66 C67 117.9(4) . .
C65 C66 N5 119.9(4) . .
C67 C66 N5 122.2(4) . .
C68 C67 C66 120.8(4) . .
C68 C67 H67 119.6 . .
C66 C67 H67 119.6 . .
C67 C68 C63 121.4(4) . .
C67 C68 H68 119.3 . .
C63 C68 H68 119.3 . .
C74 C69 C70 117.8(4) . .
C74 C69 N5 120.7(4) . .
C70 C69 N5 121.4(4) . .
C71 C70 C69 120.9(4) . .
C71 C70 H70 119.6 . .
C69 C70 H70 119.6 . .
C70 C71 C72 120.5(4) . .
C70 C71 H71 119.8 . .
C72 C71 H71 119.8 . .
O7 C72 C71 115.8(4) . .
O7 C72 C73 124.5(4) . .
C71 C72 C73 119.8(4) . .
C72 C73 C74 119.2(4) . .
C72 C73 H73 120.4 . .
C74 C73 H73 120.4 . .
C69 C74 C73 121.8(4) . .
C69 C74 H74 119.1 . .
C73 C74 H74 119.1 . .
O7 C75 H75A 109.5 . .
O7 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
O7 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C77 C76 C81 118.4(4) . .
C77 C76 N5 120.2(4) . .
C81 C76 N5 121.3(4) . .
C76 C77 C78 120.8(4) . .
C76 C77 H77 119.6 . .
C78 C77 H77 119.6 . .
C79 C78 C77 119.9(5) . .
C79 C78 H78 120.0 . .
C77 C78 H78 120.0 . .
C80 C79 C78 119.5(5) . .
C80 C79 O8 124.7(5) . .
C78 C79 O8 115.8(5) . .
C79 C80 C81 119.5(4) . .
C79 C80 H80 120.2 . .
C81 C80 H80 120.2 . .
C76 C81 C80 121.8(4) . .
C76 C81 H81 119.1 . .
C80 C81 H81 119.1 . .
O8 C82 H82A 109.5 . .
O8 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
O8 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C4 N1 C8 118.6(4) . .
C4 N1 C15 120.3(4) . .
C8 N1 C15 118.9(3) . .
C25 N2 C35 122.6(4) . .
C25 N2 C28 118.4(4) . .
C35 N2 C28 117.9(4) . .
C45 N4 C48 121.2(3) . .
C45 N4 C55 118.7(4) . .
C48 N4 C55 117.7(3) . .
C66 N5 C76 119.9(3) . .
C66 N5 C69 120.7(4) . .
C76 N5 C69 117.8(3) . .
C62 N6 C42 119.8(4) . .
C14 O1 C11 118.5(5) . .
C18 O2 C21 116.8(3) . .
C31 O3 C34 116.7(5) . .
C41 O4 C38 117.2(4) . .
C51 O5 C54 118.5(4) . .
C61 O6 C58 117.2(5) . .
C72 O7 C75 117.9(4) . .
C79 O8 C82 118.2(4) . .
N3 C7 C1 131.6(10) . .
C7 N3 C22 142.2(10) . .
C7 N3 H3A 108.9 . .
C22 N3 H3A 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.357(6) .
C1 C2 1.387(6) .
C1 C7 1.405(6) .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.377(5) .
C3 H3 0.9300 .
C4 C5 1.375(5) .
C4 N1 1.406(5) .
C5 C6 1.377(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C13 1.358(5) .
C8 C9 1.366(5) .
C8 N1 1.424(5) .
C9 C10 1.365(5) .
C9 H9 0.9300 .
C10 C11 1.356(6) .
C10 H10 0.9300 .
C11 C12 1.354(6) .
C11 O1 1.414(5) .
C12 C13 1.428(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O1 1.384(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.375(5) .
C15 C20 1.382(5) .
C15 N1 1.425(4) .
C16 C17 1.375(4) .
C16 H16 0.9300 .
C17 C18 1.361(5) .
C17 H17 0.9300 .
C18 O2 1.375(4) .
C18 C19 1.386(5) .
C19 C20 1.365(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O2 1.410(4) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C27 1.359(7) .
C22 C23 1.371(7) .
C22 N3 1.483(6) .
C23 C24 1.391(6) .
C23 H23 0.9300 .
C24 C25 1.391(5) .
C24 H24 0.9300 .
C25 C26 1.389(6) .
C25 N2 1.401(5) .
C26 C27 1.396(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.358(5) .
C28 C33 1.381(5) .
C28 N2 1.427(5) .
C29 C30 1.382(5) .
C29 H29 0.9300 .
C30 C31 1.373(6) .
C30 H30 0.9300 .
C31 C32 1.363(6) .
C31 O3 1.380(6) .
C32 C33 1.383(6) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O3 1.381(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C40 1.363(5) .
C35 C36 1.386(5) .
C35 N2 1.411(5) .
C36 C37 1.395(6) .
C36 H36 0.9300 .
C37 C38 1.350(5) .
C37 H37 0.9300 .
C38 C39 1.353(5) .
C38 O4 1.414(5) .
C39 C40 1.368(5) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O4 1.377(4) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 C43 1.384(5) .
C42 C47 1.385(5) .
C42 N6 1.460(5) .
C43 C44 1.394(5) .
C43 H43 0.9300 .
C44 C45 1.398(4) .
C44 H44 0.9300 .
C45 C46 1.389(5) .
C45 N4 1.410(4) .
C46 C47 1.377(5) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.364(5) .
C48 C53 1.379(5) .
C48 N4 1.428(4) .
C49 C50 1.390(5) .
C49 H49 0.9300 .
C50 C51 1.370(5) .
C50 H50 0.9300 .
C51 C52 1.366(5) .
C51 O5 1.382(5) .
C52 C53 1.379(5) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 O5 1.409(4) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 C60 1.370(5) .
C55 C56 1.385(5) .
C55 N4 1.431(4) .
C56 C57 1.389(5) .
C56 H56 0.9300 .
C57 C58 1.362(5) .
C57 H57 0.9300 .
C58 C59 1.360(6) .
C58 O6 1.394(5) .
C59 C60 1.385(5) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 O6 1.352(5) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 N6 1.278(4) .
C62 C63 1.445(5) .
C62 H62 0.9300 .
C63 C64 1.382(5) .
C63 C68 1.383(5) .
C64 C65 1.386(5) .
C64 H64 0.9300 .
C65 C66 1.385(5) .
C65 H65 0.9300 .
C66 C67 1.387(5) .
C66 N5 1.405(4) .
C67 C68 1.382(5) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 C74 1.373(5) .
C69 C70 1.388(5) .
C69 N5 1.426(4) .
C70 C71 1.372(5) .
C70 H70 0.9300 .
C71 C72 1.375(5) .
C71 H71 0.9300 .
C72 O7 1.372(4) .
C72 C73 1.376(5) .
C73 C74 1.387(5) .
C73 H73 0.9300 .
C74 H74 0.9300 .
C75 O7 1.411(5) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 C77 1.359(5) .
C76 C81 1.364(5) .
C76 N5 1.421(4) .
C77 C78 1.390(5) .
C77 H77 0.9300 .
C78 C79 1.380(5) .
C78 H78 0.9300 .
C79 C80 1.358(5) .
C79 O8 1.383(5) .
C80 C81 1.387(5) .
C80 H80 0.9300 .
C81 H81 0.9300 .
C82 O8 1.408(5) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C7 N3 0.964(5) .
N3 H3A 0.8600 .
