#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:58:06 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060802.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_7060802
loop_
_publ_author_name
'Zhu, Chenfei'
'Li, Chengjian'
'Wen, Li'
'Song, Qingbao'
'Wang, Kai'
'Lv, Chunyan'
'Zhang, Yujiang'
_publ_section_title
;
 Piezochromism of cyanostilbene derivatives: a small structural alteration
 makes a big photophysical difference
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12895
_journal_page_last               12901
_journal_paper_doi               10.1039/D1NJ01945G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C58 H54 N4 O6'
_chemical_formula_sum            'C58 H54 N4 O6'
_chemical_formula_weight         903.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-02 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.8500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   48.6981(16)
_cell_length_b                   10.7458(4)
_cell_length_c                   18.7001(7)
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.032
_cell_measurement_theta_min      2.596
_cell_volume                     9458.9(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42749
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.191
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1549 before and 0.0796 after correction. The Ratio of minimum to maximum transmission is 0.9039. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             3824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane , Dichloromethane'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+6.6889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6252
_reflns_number_total             9676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01945g2.cif
_cod_data_source_block           p1_0m
_cod_depositor_comments
'Adding full bibliography for 7060801--7060802.cif.'
_cod_database_code               7060802
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C60 \\sim C30-C62 \\sim C34-C33
 with sigma of 0.02
 C61-C60 \\sim C63-C62
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C30(0.5) H30A(0.5) H30B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C60(0.5)
 H60A(0.5) H60B(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C61(0.5) H61A(0.5)
 H61B(0.5) H61C(0.5) C59(0.5) H59A(0.5) H59B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C30(H30A,H30B), C62(H62A,H62B), C60(H60A,
 H60B), C59(H59A,H59B)
5.b Aromatic/amide H refined with riding coordinates:
 C50(H50), C53(H53), C23(H23), C44(H44), C28(H28), C57(H57), C19(H19),
 C25(H25), C40(H40), C41(H41), C43(H43), C36(H36), C46(H46), C20(H20), C49(H49),
  C13(H13), C17(H17), C12(H12), C16(H16), C54(H54), C56(H56), C48(H48), C7(H7),
 C10(H10), C2(H2), C9(H9), C5(H5), C4(H4)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C58(H58A,H58B,
 H58C), C35(H35A,H35B,H35C), C63(H63A,H63B,H63C), C61(H61A,H61B,H61C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.46750(3) 0.70028(13) 0.39448(8) 0.0357(3) Uani 1 1 d . . . . .
O1 O 0.63930(3) 1.00707(13) 0.25292(8) 0.0405(4) Uani 1 1 d . . . . .
O4 O 0.43657(3) 0.28013(13) 0.52439(8) 0.0391(4) Uani 1 1 d . . . . .
O2 O 0.66766(3) 0.17599(15) 0.11414(8) 0.0482(4) Uani 1 1 d . . . . .
O5 O 0.25936(3) -0.06212(15) 0.67991(9) 0.0477(4) Uani 1 1 d . . . . .
N1 N 0.60758(3) 0.50675(15) 0.24807(9) 0.0317(4) Uani 1 1 d . . . . .
N4 N 0.27956(3) 0.41954(17) 0.59523(10) 0.0413(5) Uani 1 1 d . . . . .
O6 O 0.19639(4) 0.78244(19) 0.57870(10) 0.0736(6) Uani 1 1 d . . . . .
C39 C 0.53740(4) 0.42302(18) 0.33484(10) 0.0292(4) Uani 1 1 d . . . . .
C52 C 0.62207(4) 0.41776(18) 0.21490(10) 0.0293(4) Uani 1 1 d . . . . .
C42 C 0.58365(4) 0.47501(19) 0.27409(10) 0.0304(4) Uani 1 1 d . . . . .
C29 C 0.44392(4) 0.38163(19) 0.48902(11) 0.0304(4) Uani 1 1 d . . . . .
C50 C 0.62369(4) 0.68979(19) 0.19196(11) 0.0317(5) Uani 1 1 d . . . . .
H50 H 0.623385 0.642268 0.148926 0.038 Uiso 1 1 calc R . . . .
C37 C 0.51435(4) 0.39927(19) 0.37178(11) 0.0304(4) Uani 1 1 d . . . . .
C47 C 0.63176(4) 0.88444(19) 0.25688(11) 0.0330(5) Uani 1 1 d . . . . .
C53 C 0.60777(4) 0.32413(19) 0.16952(11) 0.0344(5) Uani 1 1 d . . . . .
H53 H 0.587766 0.316891 0.161409 0.041 Uiso 1 1 calc R . . . .
N2 N 0.51074(4) 0.1691(2) 0.40895(14) 0.0618(6) Uani 1 1 d . . . . .
C24 C 0.42660(4) 0.48779(19) 0.48450(10) 0.0298(4) Uani 1 1 d . . . . .
C23 C 0.40061(4) 0.47683(19) 0.50865(10) 0.0310(5) Uani 1 1 d . . . . .
H23 H 0.396674 0.394397 0.521461 0.037 Uiso 1 1 calc R . . . .
C44 C 0.55824(4) 0.33446(19) 0.33459(11) 0.0340(5) Uani 1 1 d . . . . .
H44 H 0.556811 0.254700 0.355260 0.041 Uiso 1 1 calc R . . . .
C28 C 0.46671(4) 0.3813(2) 0.45758(11) 0.0327(5) Uani 1 1 d . . . . .
H28 H 0.477644 0.307468 0.459736 0.039 Uiso 1 1 calc R . . . .
C57 C 0.65148(4) 0.42678(19) 0.22582(11) 0.0316(5) Uani 1 1 d . . . . .
H57 H 0.661754 0.489456 0.257480 0.038 Uiso 1 1 calc R . . . .
N3 N 0.38604(5) 0.7991(2) 0.50318(12) 0.0555(6) Uani 1 1 d . . . . .
C19 C 0.34238(4) 0.40772(19) 0.51808(11) 0.0322(5) Uani 1 1 d . . . . .
H19 H 0.351274 0.350549 0.492396 0.039 Uiso 1 1 calc R . . . .
C25 C 0.43504(4) 0.59533(19) 0.45325(10) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.424384 0.669693 0.452077 0.038 Uiso 1 1 calc R . . . .
C45 C 0.61642(4) 0.63358(18) 0.25190(11) 0.0300(4) Uani 1 1 d . . . . .
C40 C 0.53972(4) 0.53674(19) 0.30091(11) 0.0325(5) Uani 1 1 d . . . . .
H40 H 0.525506 0.598273 0.298586 0.039 Uiso 1 1 calc R . . . .
C41 C 0.56206(4) 0.56198(19) 0.27075(11) 0.0322(5) Uani 1 1 d . . . . .
H41 H 0.562818 0.639830 0.247258 0.039 Uiso 1 1 calc R . . . .
C43 C 0.58103(4) 0.35942(19) 0.30499(11) 0.0336(5) Uani 1 1 d . . . . .
H43 H 0.594935 0.297047 0.305845 0.040 Uiso 1 1 calc R . . . .
C36 C 0.49741(4) 0.48954(19) 0.38707(10) 0.0319(5) Uani 1 1 d . . . . .
H36 H 0.501437 0.570251 0.371677 0.038 Uiso 1 1 calc R . . . .
C18 C 0.35434(4) 0.52579(19) 0.53540(10) 0.0299(4) Uani 1 1 d . . . . .
C46 C 0.61756(4) 0.7052(2) 0.31434(11) 0.0343(5) Uani 1 1 d . . . . .
H46 H 0.613169 0.667790 0.356092 0.041 Uiso 1 1 calc R . . . .
C15 C 0.30434(4) 0.4545(2) 0.57469(11) 0.0333(5) Uani 1 1 d . . . . .
C20 C 0.31807(4) 0.3722(2) 0.53728(11) 0.0340(5) Uani 1 1 d . . . . .
H20 H 0.310544 0.291152 0.525022 0.041 Uiso 1 1 calc R . . . .
C49 C 0.63129(4) 0.81333(19) 0.19463(11) 0.0339(5) Uani 1 1 d . . . . .
H49 H 0.636253 0.850282 0.153517 0.041 Uiso 1 1 calc R . . . .
C27 C 0.47409(4) 0.48621(19) 0.42280(10) 0.0304(4) Uani 1 1 d . . . . .
C13 C 0.29755(4) 0.2240(2) 0.65550(11) 0.0375(5) Uani 1 1 d . . . . .
H13 H 0.316227 0.257486 0.667765 0.045 Uiso 1 1 calc R . . . .
C17 C 0.34004(4) 0.6082(2) 0.57058(11) 0.0334(5) Uani 1 1 d . . . . .
H17 H 0.347197 0.690173 0.581294 0.040 Uiso 1 1 calc R . . . .
C26 C 0.45838(4) 0.59613(19) 0.42418(10) 0.0301(4) Uani 1 1 d . . . . .
C12 C 0.29321(4) 0.1036(2) 0.67641(11) 0.0379(5) Uani 1 1 d . . . . .
H12 H 0.308900 0.054137 0.701457 0.045 Uiso 1 1 calc R . . . .
C21 C 0.38092(4) 0.56114(19) 0.51645(10) 0.0309(5) Uani 1 1 d . . . . .
C11 C 0.26595(4) 0.0554(2) 0.66073(11) 0.0370(5) Uani 1 1 d . . . . .
C16 C 0.31562(4) 0.5732(2) 0.59032(11) 0.0350(5) Uani 1 1 d . . . . .
H16 H 0.306449 0.631158 0.614867 0.042 Uiso 1 1 calc R . . . .
C54 C 0.62219(4) 0.2406(2) 0.13563(11) 0.0369(5) Uani 1 1 d . . . . .
H54 H 0.612072 0.175951 0.105355 0.044 Uiso 1 1 calc R . . . .
C56 C 0.66570(4) 0.3453(2) 0.19097(11) 0.0352(5) Uani 1 1 d . . . . .
H56 H 0.685629 0.353687 0.197908 0.042 Uiso 1 1 calc R . . . .
C55 C 0.65119(4) 0.2512(2) 0.14586(11) 0.0355(5) Uani 1 1 d . . . . .
C48 C 0.62497(4) 0.8299(2) 0.31720(11) 0.0349(5) Uani 1 1 d . . . . .
H48 H 0.625380 0.877613 0.360229 0.042 Uiso 1 1 calc R . . . .
C6 C 0.25792(4) 0.5115(2) 0.59273(12) 0.0374(5) Uani 1 1 d . . . . .
C7 C 0.24981(4) 0.5437(2) 0.65515(12) 0.0398(5) Uani 1 1 d . . . . .
H7 H 0.258517 0.504321 0.700820 0.048 Uiso 1 1 calc R . . . .
C10 C 0.24328(4) 0.1281(2) 0.62356(12) 0.0406(5) Uani 1 1 d . . . . .
H10 H 0.224525 0.095605 0.613055 0.049 Uiso 1 1 calc R . . . .
C2 C 0.22892(4) 0.6335(2) 0.65251(12) 0.0394(5) Uani 1 1 d . . . . .
H2 H 0.223339 0.654715 0.696068 0.047 Uiso 1 1 calc R . . . .
C38 C 0.51189(4) 0.2719(2) 0.39274(13) 0.0397(5) Uani 1 1 d . . . . .
C8 C 0.27504(4) 0.2968(2) 0.61687(11) 0.0354(5) Uani 1 1 d . . . . .
C9 C 0.24774(4) 0.2468(2) 0.60182(12) 0.0408(5) Uani 1 1 d . . . . .
H9 H 0.232007 0.295515 0.576170 0.049 Uiso 1 1 calc R . . . .
C22 C 0.38455(4) 0.6931(2) 0.50849(12) 0.0374(5) Uani 1 1 d . . . . .
C33 C 0.45030(4) 0.81069(19) 0.38664(13) 0.0398(5) Uani 1 1 d D . . . .
H33A H 0.449412 0.841410 0.435906 0.048 Uiso 1 1 calc R . . . .
H33B H 0.430730 0.792170 0.357370 0.048 Uiso 1 1 calc R . . . .
C51 C 0.63938(5) 1.0846(2) 0.31436(14) 0.0477(6) Uani 1 1 d . . . . .
H51A H 0.644254 1.169882 0.303592 0.072 Uiso 1 1 calc GR . . . .
H51B H 0.653441 1.053797 0.358088 0.072 Uiso 1 1 calc GR . . . .
H51C H 0.620499 1.083837 0.323845 0.072 Uiso 1 1 calc GR . . . .
C3 C 0.21654(5) 0.6908(2) 0.58728(13) 0.0479(6) Uani 1 1 d . . . . .
C1 C 0.19063(5) 0.8335(2) 0.64200(14) 0.0494(6) Uani 1 1 d . . . . .
H1A H 0.177250 0.902800 0.627829 0.074 Uiso 1 1 calc GR . . . .
H1B H 0.208321 0.864001 0.675201 0.074 Uiso 1 1 calc GR . . . .
H1C H 0.182289 0.769668 0.667388 0.074 Uiso 1 1 calc GR . . . .
C34 C 0.46351(5) 0.9074(2) 0.34799(16) 0.0561(7) Uani 1 1 d D . . . .
H34A H 0.467307 0.870764 0.302896 0.067 Uiso 1 1 calc R . . . .
H34B H 0.481886 0.934091 0.380934 0.067 Uiso 1 1 calc R . . . .
C14 C 0.28234(5) -0.1384(2) 0.71882(16) 0.0607(7) Uani 1 1 d . . . . .
H14A H 0.295663 -0.151372 0.688148 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.274948 -0.218994 0.729956 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.292173 -0.097363 0.765087 0.091 Uiso 1 1 calc GR . . . .
C5 C 0.24509(6) 0.5693(3) 0.52709(14) 0.0742(10) Uani 1 1 d . . . . .
H5 H 0.250559 0.548051 0.483391 0.089 Uiso 1 1 calc R . . . .
C58 C 0.65381(6) 0.0794(2) 0.06604(15) 0.0628(7) Uani 1 1 d . . . . .
H58A H 0.640406 0.116139 0.022983 0.094 Uiso 1 1 calc GR . . . .
H58B H 0.643495 0.025461 0.092485 0.094 Uiso 1 1 calc GR . . . .
H58C H 0.667991 0.030249 0.049553 0.094 Uiso 1 1 calc GR . . . .
C4 C 0.22439(6) 0.6577(3) 0.52419(14) 0.0893(12) Uani 1 1 d . . . . .
H4 H 0.215459 0.696129 0.478383 0.107 Uiso 1 1 calc R . . . .
C35 C 0.44412(6) 1.0205(3) 0.3266(2) 0.0939(12) Uani 1 1 d . . . . .
H35A H 0.426002 0.994399 0.293519 0.141 Uiso 1 1 calc GR . . . .
H35B H 0.453240 1.081696 0.301395 0.141 Uiso 1 1 calc GR . . . .
H35C H 0.440666 1.057945 0.371334 0.141 Uiso 1 1 calc GR . . . .
C30 C 0.45977(10) 0.1896(5) 0.5562(3) 0.0387(12) Uani 0.5 1 d D U P A 2
H30A H 0.477457 0.234491 0.580471 0.046 Uiso 0.5 1 calc R . P A 2
H30B H 0.463553 0.136276 0.516659 0.046 Uiso 0.5 1 calc R . P A 2
C62 C 0.44994(11) 0.1102(5) 0.6127(4) 0.0432(12) Uani 0.5 1 d D . P A 2
H62A H 0.465810 0.057032 0.639846 0.052 Uiso 0.5 1 calc R . P A 2
H62B H 0.444263 0.165001 0.649060 0.052 Uiso 0.5 1 calc R . P A 2
C60 C 0.43820(13) 0.0676(5) 0.5575(3) 0.0486(14) Uani 0.5 1 d D . P A 1
H60A H 0.446555 -0.013492 0.549249 0.058 Uiso 0.5 1 calc R . P A 1
H60B H 0.417523 0.062795 0.534455 0.058 Uiso 0.5 1 calc R . P A 1
C63 C 0.42541(12) 0.0304(5) 0.5751(4) 0.0566(14) Uani 0.5 1 d D . P A 2
H63A H 0.431068 -0.023791 0.539159 0.085 Uiso 0.5 1 calc GR . P A 2
H63B H 0.409543 0.083273 0.549346 0.085 Uiso 0.5 1 calc GR . P A 2
H63C H 0.419507 -0.020693 0.611902 0.085 Uiso 0.5 1 calc GR . P A 2
C61 C 0.44270(15) 0.0858(7) 0.6409(4) 0.069(2) Uani 0.5 1 d D . P A 1
H61A H 0.434257 0.165051 0.650077 0.104 Uiso 0.5 1 calc GR . P A 1
H61B H 0.463098 0.086567 0.664976 0.104 Uiso 0.5 1 calc GR . P A 1
H61C H 0.433631 0.017450 0.660942 0.104 Uiso 0.5 1 calc GR . P A 1
C59 C 0.45046(11) 0.1657(5) 0.5186(3) 0.0381(12) Uani 0.5 1 d . . P A 1
H59A H 0.471106 0.173749 0.541429 0.046 Uiso 0.5 1 calc R . P A 1
H59B H 0.447680 0.142991 0.465946 0.046 Uiso 0.5 1 calc R . P A 1
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
_geom_angle_publ_flag
C26 O3 C33 118.27(15) . . ?
C47 O1 C51 117.71(17) . . ?
C29 O4 C30 116.5(2) . . ?
C29 O4 C59 117.7(2) . . ?
C55 O2 C58 117.78(18) . . ?
C11 O5 C14 117.16(17) . . ?
C52 N1 C45 119.18(15) . . ?
C42 N1 C52 122.18(16) . . ?
C42 N1 C45 118.55(16) . . ?
C15 N4 C6 118.71(18) . . ?
C15 N4 C8 122.31(16) . . ?
C8 N4 C6 118.97(16) . . ?
C3 O6 C1 118.46(18) . . ?
C44 C39 C37 121.56(18) . . ?
C44 C39 C40 116.96(17) . . ?
C40 C39 C37 121.45(17) . . ?
C53 C52 N1 121.91(17) . . ?
C53 C52 C57 118.42(18) . . ?
C57 C52 N1 119.63(18) . . ?
C41 C42 N1 120.03(18) . . ?
C43 C42 N1 122.01(18) . . ?
C43 C42 C41 117.94(17) . . ?
O4 C29 C24 116.59(16) . . ?
O4 C29 C28 122.71(18) . . ?
C28 C29 C24 120.69(18) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C45 120.63(19) . . ?
C36 C37 C39 123.45(18) . . ?
C36 C37 C38 121.88(18) . . ?
C38 C37 C39 114.63(17) . . ?
O1 C47 C49 115.46(18) . . ?
O1 C47 C48 124.92(19) . . ?
C48 C47 C49 119.62(19) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.08(19) . . ?
C54 C53 H53 119.5 . . ?
C29 C24 C23 118.12(18) . . ?
C25 C24 C29 117.21(17) . . ?
C25 C24 C23 124.58(18) . . ?
C24 C23 H23 113.7 . . ?
C21 C23 C24 132.6(2) . . ?
C21 C23 H23 113.7 . . ?
C39 C44 H44 119.1 . . ?
C43 C44 C39 121.84(19) . . ?
C43 C44 H44 119.1 . . ?
C29 C28 H28 119.1 . . ?
C29 C28 C27 121.79(19) . . ?
C27 C28 H28 119.1 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.45(19) . . ?
C56 C57 H57 119.8 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.74(18) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.87(19) . . ?
C26 C25 H25 119.1 . . ?
C50 C45 N1 120.57(18) . . ?
C46 C45 N1 121.26(17) . . ?
C46 C45 C50 118.16(19) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.62(18) . . ?
C41 C40 H40 119.2 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.05(19) . . ?
C40 C41 H41 119.5 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.45(18) . . ?
C44 C43 H43 119.8 . . ?
C37 C36 H36 114.0 . . ?
C37 C36 C27 131.99(19) . . ?
C27 C36 H36 114.0 . . ?
C19 C18 C21 121.09(17) . . ?
C17 C18 C19 117.22(18) . . ?
C17 C18 C21 121.70(19) . . ?
C45 C46 H46 119.2 . . ?
C48 C46 C45 121.53(19) . . ?
C48 C46 H46 119.2 . . ?
C20 C15 N4 121.37(19) . . ?
C16 C15 N4 120.50(18) . . ?
C16 C15 C20 118.12(18) . . ?
C19 C20 C15 120.6(2) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C50 C49 C47 120.55(19) . . ?
C50 C49 H49 119.7 . . ?
C47 C49 H49 119.7 . . ?
C28 C27 C36 123.90(18) . . ?
C28 C27 C26 117.56(17) . . ?
C26 C27 C36 118.53(18) . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C8 121.10(19) . . ?
C8 C13 H13 119.4 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.3 . . ?
O3 C26 C25 123.30(18) . . ?
O3 C26 C27 116.21(16) . . ?
C25 C26 C27 120.48(18) . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.82(19) . . ?
C11 C12 H12 120.1 . . ?
C23 C21 C18 122.84(19) . . ?
C23 C21 C22 122.54(18) . . ?
C22 C21 C18 114.60(17) . . ?
O5 C11 C12 124.35(19) . . ?
O5 C11 C10 116.09(18) . . ?
C12 C11 C10 119.6(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.85(19) . . ?
C17 C16 H16 119.6 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.1(2) . . ?
C55 C54 H54 119.9 . . ?
C57 C56 H56 119.6 . . ?
C57 C56 C55 120.70(18) . . ?
C55 C56 H56 119.6 . . ?
O2 C55 C54 125.5(2) . . ?
O2 C55 C56 115.33(18) . . ?
C54 C55 C56 119.20(19) . . ?
C47 C48 C46 119.49(19) . . ?
C47 C48 H48 120.3 . . ?
C46 C48 H48 120.3 . . ?
C7 C6 N4 121.03(19) . . ?
C7 C6 C5 118.87(19) . . ?
C5 C6 N4 120.10(19) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C2 120.8(2) . . ?
C2 C7 H7 119.6 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C7 C2 H2 120.1 . . ?
C3 C2 C7 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
N2 C38 C37 177.8(2) . . ?
C13 C8 N4 120.95(18) . . ?
C13 C8 C9 118.2(2) . . ?
C9 C8 N4 120.84(19) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N3 C22 C21 176.2(2) . . ?
O3 C33 H33A 110.1 . . ?
O3 C33 H33B 110.1 . . ?
O3 C33 C34 108.06(17) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
O1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O6 C3 C4 115.7(2) . . ?
C2 C3 O6 124.7(2) . . ?
C2 C3 C4 119.6(2) . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.3(2) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
O2 C58 H58A 109.5 . . ?
O2 C58 H58B 109.5 . . ?
O2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C30 H30A 110.2 . . ?
O4 C30 H30B 110.2 . . ?
O4 C30 C62 107.5(4) . . ?
H30A C30 H30B 108.5 . . ?
C62 C30 H30A 110.2 . . ?
C62 C30 H30B 110.2 . . ?
C30 C62 H62A 109.6 . . ?
C30 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C63 C62 C30 110.4(6) . . ?
C63 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H60A C60 H60B 107.4 . . ?
C61 C60 H60A 108.3 . . ?
C61 C60 H60B 108.3 . . ?
C59 C60 H60A 108.3 . . ?
C59 C60 H60B 108.3 . . ?
C59 C60 C61 115.8(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O4 C59 C60 108.5(4) . . ?
O4 C59 H59A 110.0 . . ?
O4 C59 H59B 110.0 . . ?
C60 C59 H59A 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C26 1.373(2) . ?
O3 C33 1.438(2) . ?
O1 C47 1.375(2) . ?
O1 C51 1.419(3) . ?
O4 C29 1.370(2) . ?
O4 C30 1.494(5) . ?
O4 C59 1.421(5) . ?
O2 C55 1.376(2) . ?
O2 C58 1.425(3) . ?
O5 C11 1.374(3) . ?
O5 C14 1.427(3) . ?
N1 C52 1.422(2) . ?
N1 C42 1.415(2) . ?
N1 C45 1.426(3) . ?
N4 C15 1.408(3) . ?
N4 C6 1.437(3) . ?
N4 C8 1.413(3) . ?
O6 C3 1.370(3) . ?
O6 C1 1.397(3) . ?
C39 C37 1.483(3) . ?
C39 C44 1.392(3) . ?
C39 C40 1.395(3) . ?
C52 C53 1.384(3) . ?
C52 C57 1.397(3) . ?
C42 C41 1.396(3) . ?
C42 C43 1.390(3) . ?
C29 C24 1.408(3) . ?
C29 C28 1.383(3) . ?
C50 H50 0.9500 . ?
C50 C45 1.396(3) . ?
C50 C49 1.376(3) . ?
C37 C36 1.351(3) . ?
C37 C38 1.437(3) . ?
C47 C49 1.388(3) . ?
C47 C48 1.385(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(3) . ?
N2 C38 1.150(3) . ?
C24 C23 1.453(3) . ?
C24 C25 1.403(3) . ?
C23 H23 0.9500 . ?
C23 C21 1.354(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.394(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.379(3) . ?
N3 C22 1.147(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.399(3) . ?
C19 C20 1.376(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C45 C46 1.387(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(3) . ?
C41 H41 0.9500 . ?
C43 H43 0.9500 . ?
C36 H36 0.9500 . ?
C36 C27 1.458(3) . ?
C18 C17 1.391(3) . ?
C18 C21 1.477(3) . ?
C46 H46 0.9500 . ?
C46 C48 1.385(3) . ?
C15 C20 1.399(3) . ?
C15 C16 1.390(3) . ?
C20 H20 0.9500 . ?
C49 H49 0.9500 . ?
C27 C26 1.411(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(3) . ?
C13 C8 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(3) . ?
C21 C22 1.442(3) . ?
C11 C10 1.385(3) . ?
C16 H16 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.381(3) . ?
C56 H56 0.9500 . ?
C56 C55 1.388(3) . ?
C48 H48 0.9500 . ?
C6 C7 1.369(3) . ?
C6 C5 1.375(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.394(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.373(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(3) . ?
C8 C9 1.394(3) . ?
C9 H9 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.501(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C3 C4 1.377(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.528(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.376(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C4 H4 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C62 1.527(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.493(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.530(8) . ?
C60 C59 1.489(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
