#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:17:46 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130366.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_7130366
loop_
_publ_author_name
'Ma, Longtao'
'Tang, Ruowen'
'Zhou, Youjun'
'Bei, Jiali'
'Wang, Yang'
'Chen, Tingting'
'Ou, Changjin'
'Han, Ying'
'Yan, Chao-Guo'
'Yao, Yong'
_publ_section_title
;
 Pillar[5]arene-based [1]rotaxanes with salicylaldimine as the stopper:
 synthesis, characterization and application in the fluorescence turn-on
 sensing of Zn²⁺ in water.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc02893j
_journal_year                    2022
_chemical_formula_moiety         'C64 H77 Cl N2 O12'
_chemical_formula_sum            'C64 H77 Cl N2 O12'
_chemical_formula_weight         1101.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.541(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4109(17)
_cell_length_b                   19.955(3)
_cell_length_c                   25.114(4)
_cell_measurement_reflns_used    6856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.06
_cell_measurement_theta_min      2.41
_cell_volume                     6179.2(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1423
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62354
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10837
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2210
_refine_ls_wR_factor_ref         0.2629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4334
_reflns_number_total             10837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02893j2.cif
_cod_data_source_block           ld20210131_a_sq
_cod_original_cell_volume        6179.1(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130366
_shelx_shelxl_version_number     2014/7
_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_min   0.974
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_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_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
C1 C 0.9163(3) 0.6993(2) 0.41252(18) 0.0694(14) Uani 1 1 d . . . . .
H1A H 0.9360 0.7200 0.4472 0.083 Uiso 1 1 calc R U . . .
H1B H 0.9816 0.6810 0.4004 0.083 Uiso 1 1 calc R U . . .
C2 C 0.8353(3) 0.6430(2) 0.41805(17) 0.0553(11) Uani 1 1 d . . . . .
C3 C 0.7714(4) 0.6413(2) 0.45956(17) 0.0625(12) Uani 1 1 d . . . . .
H3 H 0.7830 0.6734 0.4865 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6909(4) 0.5941(2) 0.46298(17) 0.0610(12) Uani 1 1 d . . . . .
C5 C 0.6729(3) 0.5452(2) 0.42328(18) 0.0571(12) Uani 1 1 d . . . . .
C6 C 0.7395(3) 0.5448(2) 0.38294(17) 0.0576(12) Uani 1 1 d . . . . .
H6 H 0.7302 0.5116 0.3569 0.069 Uiso 1 1 calc R U . . .
C7 C 0.8204(4) 0.5927(2) 0.38010(18) 0.0581(12) Uani 1 1 d . . . . .
C8 C 0.8890(4) 0.5366(3) 0.3063(2) 0.0902(17) Uani 1 1 d . . . . .
H8A H 0.9146 0.4981 0.3269 0.135 Uiso 1 1 calc R U . . .
H8B H 0.9360 0.5452 0.2792 0.135 Uiso 1 1 calc R U . . .
H8C H 0.8168 0.5283 0.2895 0.135 Uiso 1 1 calc R U . . .
C9 C 0.6594(6) 0.6236(3) 0.5519(2) 0.128(2) Uani 1 1 d . . . . .
H9A H 0.7307 0.6082 0.5651 0.192 Uiso 1 1 calc R U . . .
H9B H 0.6099 0.6132 0.5775 0.192 Uiso 1 1 calc R U . . .
H9C H 0.6610 0.6713 0.5466 0.192 Uiso 1 1 calc R U . . .
C10 C 0.5830(4) 0.4944(2) 0.42376(18) 0.0707(13) Uani 1 1 d . . . . .
H10A H 0.6049 0.4532 0.4076 0.085 Uiso 1 1 calc R U . . .
H10B H 0.5721 0.4848 0.4606 0.085 Uiso 1 1 calc R U . . .
C11 C 0.4776(4) 0.5177(2) 0.39419(19) 0.0598(12) Uani 1 1 d . . . . .
C12 C 0.4074(4) 0.5563(2) 0.42005(18) 0.0651(13) Uani 1 1 d . . . . .
H12 H 0.4261 0.5673 0.4559 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3102(4) 0.5790(2) 0.39428(19) 0.0604(12) Uani 1 1 d . . . . .
C14 C 0.2795(4) 0.5630(2) 0.3415(2) 0.0632(12) Uani 1 1 d . . . . .
C15 C 0.3502(4) 0.5246(2) 0.31539(19) 0.0701(14) Uani 1 1 d . . . . .
H15 H 0.3315 0.5135 0.2796 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4488(4) 0.5023(2) 0.3416(2) 0.0636(12) Uani 1 1 d . . . . .
C17 C 0.4956(4) 0.4471(3) 0.2629(2) 0.0999(19) Uani 1 1 d . . . . .
H17A H 0.4293 0.4219 0.2591 0.150 Uiso 1 1 calc R U . . .
H17B H 0.5529 0.4203 0.2514 0.150 Uiso 1 1 calc R U . . .
H17C H 0.4866 0.4868 0.2413 0.150 Uiso 1 1 calc R U . . .
C18 C 0.2471(5) 0.6211(3) 0.4739(2) 0.124(2) Uani 1 1 d . . . . .
H18A H 0.2560 0.5765 0.4881 0.186 Uiso 1 1 calc R U . . .
H18B H 0.1829 0.6408 0.4853 0.186 Uiso 1 1 calc R U . . .
H18C H 0.3091 0.6477 0.4869 0.186 Uiso 1 1 calc R U . . .
C19 C 0.1742(3) 0.5873(3) 0.31152(18) 0.0711(14) Uani 1 1 d . . . . .
H19A H 0.1225 0.5958 0.3369 0.085 Uiso 1 1 calc R U . . .
H19B H 0.1445 0.5525 0.2872 0.085 Uiso 1 1 calc R U . . .
C20 C 0.1891(3) 0.6505(3) 0.27994(18) 0.0627(13) Uani 1 1 d . . . . .
C21 C 0.1799(3) 0.7134(3) 0.30235(17) 0.0618(13) Uani 1 1 d . . . . .
H21 H 0.1594 0.7163 0.3368 0.074 Uiso 1 1 calc R U . . .
C22 C 0.1998(3) 0.7722(3) 0.27579(18) 0.0629(13) Uani 1 1 d . . . . .
C23 C 0.2320(3) 0.7685(3) 0.22471(19) 0.0694(14) Uani 1 1 d . . . . .
C24 C 0.2389(4) 0.7059(4) 0.20149(19) 0.0755(15) Uani 1 1 d . . . . .
H24 H 0.2579 0.7031 0.1668 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2185(3) 0.6476(3) 0.2283(2) 0.0719(14) Uani 1 1 d . . . . .
C26 C 0.2669(5) 0.5791(3) 0.1573(2) 0.129(3) Uani 1 1 d . . . . .
H26A H 0.2149 0.5965 0.1295 0.194 Uiso 1 1 calc R U . . .
H26B H 0.2806 0.5328 0.1502 0.194 Uiso 1 1 calc R U . . .
H26C H 0.3333 0.6040 0.1582 0.194 Uiso 1 1 calc R U . . .
C27 C 0.1648(5) 0.8416(3) 0.3499(2) 0.0979(18) Uani 1 1 d . . . . .
H27A H 0.0943 0.8225 0.3518 0.147 Uiso 1 1 calc R U . . .
H27B H 0.1637 0.8881 0.3594 0.147 Uiso 1 1 calc R U . . .
H27C H 0.2173 0.8185 0.3743 0.147 Uiso 1 1 calc R U . . .
C28 C 0.2612(4) 0.8314(3) 0.19598(18) 0.0891(17) Uani 1 1 d . . . . .
H28A H 0.2470 0.8245 0.1576 0.107 Uiso 1 1 calc R U . . .
H28B H 0.2158 0.8680 0.2055 0.107 Uiso 1 1 calc R U . . .
C29 C 0.3791(4) 0.8502(3) 0.2101(2) 0.0740(14) Uani 1 1 d . . . . .
C30 C 0.4091(5) 0.8895(3) 0.2541(2) 0.0750(14) Uani 1 1 d . . . . .
H30 H 0.3564 0.9071 0.2737 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5154(5) 0.9029(3) 0.2692(2) 0.0794(15) Uani 1 1 d . . . . .
C32 C 0.5972(4) 0.8786(3) 0.2409(2) 0.0724(14) Uani 1 1 d . . . . .
C33 C 0.5659(5) 0.8410(3) 0.1956(2) 0.0746(14) Uani 1 1 d . . . . .
H33 H 0.6185 0.8252 0.1752 0.090 Uiso 1 1 calc R U . . .
C34 C 0.4587(5) 0.8265(3) 0.1800(2) 0.0783(15) Uani 1 1 d . . . . .
C35 C 0.4944(6) 0.7752(4) 0.0981(2) 0.129(2) Uani 1 1 d . . . . .
H35A H 0.5226 0.8166 0.0859 0.193 Uiso 1 1 calc R U . . .
H35B H 0.4566 0.7518 0.0682 0.193 Uiso 1 1 calc R U . . .
H35C H 0.5531 0.7480 0.1141 0.193 Uiso 1 1 calc R U . . .
C36 C 0.4745(6) 0.9710(3) 0.3435(3) 0.135(3) Uani 1 1 d . . . . .
H36A H 0.4310 1.0025 0.3216 0.202 Uiso 1 1 calc R U . . .
H36B H 0.5102 0.9934 0.3743 0.202 Uiso 1 1 calc R U . . .
H36C H 0.4289 0.9361 0.3548 0.202 Uiso 1 1 calc R U . . .
C37 C 0.7145(4) 0.8935(3) 0.2588(2) 0.0887(16) Uani 1 1 d . . . . .
H37A H 0.7195 0.9376 0.2752 0.106 Uiso 1 1 calc R U . . .
H37B H 0.7536 0.8949 0.2276 0.106 Uiso 1 1 calc R U . . .
C38 C 0.7699(4) 0.8427(2) 0.2987(2) 0.0678(13) Uani 1 1 d . . . . .
C39 C 0.7572(4) 0.8476(2) 0.3530(2) 0.0697(13) Uani 1 1 d . . . . .
H39 H 0.7157 0.8823 0.3647 0.084 Uiso 1 1 calc R U . . .
C40 C 0.8040(4) 0.8028(3) 0.38953(19) 0.0604(12) Uani 1 1 d . . . . .
C41 C 0.8692(3) 0.7514(2) 0.37346(19) 0.0563(11) Uani 1 1 d . . . . .
C42 C 0.8811(3) 0.7475(2) 0.3198(2) 0.0614(12) Uani 1 1 d . . . . .
H42 H 0.9237 0.7134 0.3080 0.074 Uiso 1 1 calc R U . . .
C43 C 0.8328(4) 0.7916(3) 0.2830(2) 0.0628(12) Uani 1 1 d . . . . .
C44 C 0.9062(5) 0.7401(3) 0.21000(18) 0.1097(15) Uani 1 1 d D U . . .
H44A H 0.8794 0.6956 0.2170 0.132 Uiso 1 1 calc R U . . .
H44B H 0.9798 0.7442 0.2274 0.132 Uiso 1 1 calc R U . . .
C45 C 0.9035(6) 0.7516(4) 0.14966(19) 0.163(2) Uani 1 1 d D U . . .
H45A H 0.8289 0.7541 0.1334 0.195 Uiso 1 1 calc R U . . .
H45B H 0.9386 0.7938 0.1432 0.195 Uiso 1 1 calc R U . . .
C46 C 0.9615(6) 0.6946(4) 0.1242(2) 0.193(2) Uani 1 1 d D U . . .
H46A H 1.0319 0.6865 0.1441 0.232 Uiso 1 1 calc R U . . .
H46B H 0.9191 0.6537 0.1241 0.232 Uiso 1 1 calc R U . . .
C47 C 0.9746(8) 0.7158(6) 0.0670(3) 0.250(4) Uani 1 1 d D U . . .
H47A H 0.9326 0.6867 0.0422 0.375 Uiso 1 1 calc R U . . .
H47B H 1.0496 0.7130 0.0613 0.375 Uiso 1 1 calc R U . . .
H47C H 0.9497 0.7611 0.0613 0.375 Uiso 1 1 calc R U . . .
C48 C 0.7207(4) 0.8522(3) 0.4632(2) 0.0876(16) Uani 1 1 d . . . . .
H48A H 0.7330 0.8956 0.4476 0.105 Uiso 1 1 calc R U . . .
H48B H 0.7373 0.8563 0.5017 0.105 Uiso 1 1 calc R U . . .
C49 C 0.6021(4) 0.8343(3) 0.45055(18) 0.0710(14) Uani 1 1 d . . . . .
C50 C 0.4766(4) 0.7460(3) 0.4159(2) 0.0869(16) Uani 1 1 d . . . . .
H50A H 0.4212 0.7767 0.4252 0.104 Uiso 1 1 calc R U . . .
H50B H 0.4653 0.7032 0.4327 0.104 Uiso 1 1 calc R U . . .
C51 C 0.4658(4) 0.7372(3) 0.3564(2) 0.0850(16) Uani 1 1 d . . . . .
H51A H 0.4719 0.7809 0.3401 0.102 Uiso 1 1 calc R U . . .
H51B H 0.3937 0.7203 0.3449 0.102 Uiso 1 1 calc R U . . .
C52 C 0.5469(4) 0.6912(2) 0.33575(18) 0.0736(14) Uani 1 1 d . . . . .
H52A H 0.6190 0.7082 0.3474 0.088 Uiso 1 1 calc R U . . .
H52B H 0.5407 0.6476 0.3521 0.088 Uiso 1 1 calc R U . . .
C53 C 0.5365(4) 0.6825(3) 0.27668(18) 0.0792(15) Uani 1 1 d . . . . .
H53A H 0.5427 0.7261 0.2602 0.095 Uiso 1 1 calc R U . . .
H53B H 0.4646 0.6653 0.2649 0.095 Uiso 1 1 calc R U . . .
C54 C 0.6186(4) 0.6364(3) 0.25685(18) 0.0819(15) Uani 1 1 d . . . . .
H54A H 0.6102 0.5924 0.2723 0.098 Uiso 1 1 calc R U . . .
H54B H 0.6904 0.6525 0.2702 0.098 Uiso 1 1 calc R U . . .
C55 C 0.6128(4) 0.6288(3) 0.19633(18) 0.0860(16) Uani 1 1 d . . . . .
H55A H 0.5394 0.6161 0.1826 0.103 Uiso 1 1 calc R U . . .
H55B H 0.6275 0.6720 0.1810 0.103 Uiso 1 1 calc R U . . .
C56 C 0.6890(4) 0.5787(3) 0.17769(19) 0.0914(17) Uani 1 1 d . . . . .
H56A H 0.7621 0.5910 0.1922 0.110 Uiso 1 1 calc R U . . .
H56B H 0.6734 0.5355 0.1927 0.110 Uiso 1 1 calc R U . . .
C57 C 0.6865(4) 0.5710(3) 0.11877(18) 0.0895(17) Uani 1 1 d . . . . .
H57A H 0.7065 0.6132 0.1034 0.107 Uiso 1 1 calc R U . . .
H57B H 0.7395 0.5376 0.1112 0.107 Uiso 1 1 calc R U . . .
C58 C 0.5665(4) 0.4906(3) 0.07961(16) 0.0654(13) Uani 1 1 d . . . . .
H58 H 0.6252 0.4614 0.0842 0.079 Uiso 1 1 calc R U . . .
C59 C 0.4612(4) 0.4652(3) 0.05600(16) 0.0580(12) Uani 1 1 d . . . . .
C60 C 0.3698(4) 0.5075(3) 0.04828(15) 0.0572(12) Uani 1 1 d . . . . .
C61 C 0.2691(4) 0.4812(3) 0.02894(16) 0.0659(13) Uani 1 1 d . . . . .
H61 H 0.2088 0.5092 0.0250 0.079 Uiso 1 1 calc R U . . .
C62 C 0.2570(4) 0.4156(3) 0.01576(16) 0.0683(13) Uani 1 1 d . . . . .
H62 H 0.1890 0.3986 0.0032 0.082 Uiso 1 1 calc R U . . .
C63 C 0.3466(5) 0.3743(2) 0.02111(17) 0.0709(14) Uani 1 1 d . . . . .
C64 C 0.4471(4) 0.3988(3) 0.04043(17) 0.0712(14) Uani 1 1 d . . . . .
H64 H 0.5068 0.3703 0.0431 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33448(15) 0.29053(8) 0.00329(7) 0.1195(6) Uani 1 1 d . . . . .
N1 N 0.5815(3) 0.7715(2) 0.43568(14) 0.0687(11) Uani 1 1 d . . . . .
H1 H 0.6351 0.7439 0.4381 0.082 Uiso 1 1 calc R U . . .
N2 N 0.5804(3) 0.5510(2) 0.09393(14) 0.0699(11) Uani 1 1 d . . . . .
O1 O 0.8883(2) 0.59362(16) 0.34084(13) 0.0754(9) Uani 1 1 d . . . . .
O2 O 0.6256(3) 0.59237(18) 0.50384(13) 0.0892(11) Uani 1 1 d . . . . .
O3 O 0.5218(3) 0.46493(17) 0.31656(14) 0.0848(10) Uani 1 1 d . . . . .
O4 O 0.2375(3) 0.61864(17) 0.41824(13) 0.0870(10) Uani 1 1 d . . . . .
O5 O 0.2257(3) 0.5849(2) 0.20720(14) 0.1008(12) Uani 1 1 d . . . . .
O6 O 0.1927(3) 0.83505(19) 0.29721(13) 0.0873(10) Uani 1 1 d . . . . .
O7 O 0.4229(3) 0.7886(2) 0.13585(15) 0.1069(13) Uani 1 1 d . . . . .
O8 O 0.5529(3) 0.9427(2) 0.31353(17) 0.1062(12) Uani 1 1 d . . . . .
O9 O 0.8403(3) 0.78855(19) 0.22905(14) 0.0928(10) Uani 1 1 d . U . . .
O10 O 0.7944(2) 0.80458(16) 0.44400(13) 0.0759(9) Uani 1 1 d . . . . .
O11 O 0.5339(3) 0.8762(2) 0.45567(16) 0.1091(13) Uani 1 1 d . . . . .
O12 O 0.3793(2) 0.57369(16) 0.05974(12) 0.0701(9) Uani 1 1 d . . . . .
H12A H 0.4412 0.5817 0.0733 0.105 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 C1 C2 111.0(3) . . ?
C41 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C41 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 117.4(4) . . ?
C3 C2 C1 121.9(4) . . ?
C7 C2 C1 120.7(4) . . ?
C2 C3 C4 123.0(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
O2 C4 C3 123.6(4) . . ?
O2 C4 C5 117.0(4) . . ?
C3 C4 C5 119.4(4) . . ?
C6 C5 C4 117.9(4) . . ?
C6 C5 C10 120.5(4) . . ?
C4 C5 C10 121.6(4) . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
O1 C7 C2 116.3(4) . . ?
O1 C7 C6 123.5(4) . . ?
C2 C7 C6 120.2(4) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C5 113.0(3) . . ?
C11 C10 H10A 109.0 . . ?
C5 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C5 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 C12 118.1(4) . . ?
C16 C11 C10 121.8(4) . . ?
C12 C11 C10 120.1(4) . . ?
C13 C12 C11 121.9(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 O4 115.4(4) . . ?
C12 C13 O4 124.1(4) . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C19 122.3(4) . . ?
C15 C14 C19 119.9(4) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 O3 116.7(4) . . ?
C11 C16 C15 120.3(4) . . ?
O3 C16 C15 123.0(4) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C20 112.3(4) . . ?
C14 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C14 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C25 117.4(5) . . ?
C21 C20 C19 121.4(4) . . ?
C25 C20 C19 121.1(5) . . ?
C20 C21 C22 122.9(4) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
O6 C22 C21 124.2(4) . . ?
O6 C22 C23 116.7(5) . . ?
C21 C22 C23 119.1(5) . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 C28 121.2(5) . . ?
C22 C23 C28 120.4(6) . . ?
C25 C24 C23 122.0(5) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
O5 C25 C24 123.9(5) . . ?
O5 C25 C20 115.9(6) . . ?
C24 C25 C20 120.2(5) . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C23 111.8(4) . . ?
C29 C28 H28A 109.2 . . ?
C23 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C23 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C34 119.1(5) . . ?
C30 C29 C28 119.8(5) . . ?
C34 C29 C28 121.0(6) . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 122.2(5) . . ?
C30 C31 O8 123.8(5) . . ?
C32 C31 O8 114.0(6) . . ?
C33 C32 C31 117.2(5) . . ?
C33 C32 C37 121.7(5) . . ?
C31 C32 C37 121.1(6) . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
O7 C34 C33 124.1(5) . . ?
O7 C34 C29 116.1(5) . . ?
C33 C34 C29 119.8(6) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 C38 114.3(4) . . ?
C32 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C32 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C43 C38 C39 117.7(5) . . ?
C43 C38 C37 122.2(5) . . ?
C39 C38 C37 120.1(5) . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 O10 124.7(5) . . ?
C39 C40 C41 120.3(4) . . ?
O10 C40 C41 114.9(5) . . ?
C42 C41 C40 117.1(5) . . ?
C42 C41 C1 121.7(4) . . ?
C40 C41 C1 121.0(4) . . ?
C43 C42 C41 122.6(5) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C38 120.5(5) . . ?
C42 C43 O9 124.5(5) . . ?
C38 C43 O9 115.0(5) . . ?
O9 C44 C45 106.8(5) . . ?
O9 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
O9 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 110.2(5) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 107.1(5) . . ?
C47 C46 H46A 110.3 . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O10 C48 C49 114.4(4) . . ?
O10 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
O10 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
O11 C49 N1 124.8(5) . . ?
O11 C49 C48 119.4(5) . . ?
N1 C49 C48 115.8(5) . . ?
N1 C50 C51 111.3(4) . . ?
N1 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
N1 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 115.5(4) . . ?
C50 C51 H51A 108.4 . . ?
C52 C51 H51A 108.4 . . ?
C50 C51 H51B 108.4 . . ?
C52 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 C51 115.7(4) . . ?
C53 C52 H52A 108.4 . . ?
C51 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
C51 C52 H52B 108.4 . . ?
H52A C52 H52B 107.4 . . ?
C52 C53 C54 114.8(4) . . ?
C52 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 C55 115.9(4) . . ?
C53 C54 H54A 108.3 . . ?
C55 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C55 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C56 C55 C54 115.0(4) . . ?
C56 C55 H55A 108.5 . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C57 C56 C55 116.2(5) . . ?
C57 C56 H56A 108.2 . . ?
C55 C56 H56A 108.2 . . ?
C57 C56 H56B 108.2 . . ?
C55 C56 H56B 108.2 . . ?
H56A C56 H56B 107.4 . . ?
N2 C57 C56 111.9(4) . . ?
N2 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
N2 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
N2 C58 C59 122.1(5) . . ?
N2 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C64 C59 C60 117.4(4) . . ?
C64 C59 C58 121.6(5) . . ?
C60 C59 C58 121.1(5) . . ?
O12 C60 C61 119.7(4) . . ?
O12 C60 C59 120.4(4) . . ?
C61 C60 C59 119.9(5) . . ?
C62 C61 C60 121.4(5) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 119.2(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 Cl1 118.9(5) . . ?
C62 C63 Cl1 120.4(4) . . ?
C63 C64 C59 121.3(5) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C49 N1 C50 124.9(4) . . ?
C49 N1 H1 117.5 . . ?
C50 N1 H1 117.5 . . ?
C58 N2 C57 118.3(5) . . ?
C7 O1 C8 118.2(4) . . ?
C4 O2 C9 119.6(4) . . ?
C16 O3 C17 119.0(4) . . ?
C13 O4 C18 118.1(4) . . ?
C25 O5 C26 117.8(5) . . ?
C22 O6 C27 119.0(4) . . ?
C34 O7 C35 118.8(5) . . ?
C31 O8 C36 117.5(5) . . ?
C43 O9 C44 118.7(4) . . ?
C40 O10 C48 118.4(4) . . ?
C60 O12 H12A 109.5 . . ?
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
C1 C41 1.500(6) . ?
C1 C2 1.525(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.380(6) . ?
C2 C7 1.381(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9300 . ?
C4 O2 1.379(5) . ?
C4 C5 1.394(6) . ?
C5 C6 1.379(6) . ?
C5 C10 1.508(6) . ?
C6 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C7 O1 1.368(5) . ?
C8 O1 1.431(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O2 1.381(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.502(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.364(6) . ?
C11 C12 1.380(6) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C13 O4 1.387(5) . ?
C14 C15 1.384(6) . ?
C14 C19 1.513(6) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 O3 1.379(5) . ?
C17 O3 1.396(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O4 1.391(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.513(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.385(6) . ?
C20 C25 1.387(6) . ?
C21 C22 1.385(6) . ?
C21 H21 0.9300 . ?
C22 O6 1.372(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.385(7) . ?
C23 C28 1.513(7) . ?
C24 C25 1.382(7) . ?
C24 H24 0.9300 . ?
C25 O5 1.366(6) . ?
C26 O5 1.412(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O6 1.412(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.512(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.372(7) . ?
C29 C34 1.393(6) . ?
C30 C31 1.357(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(7) . ?
C31 O8 1.404(6) . ?
C32 C33 1.381(7) . ?
C32 C37 1.504(7) . ?
C33 C34 1.374(7) . ?
C33 H33 0.9300 . ?
C34 O7 1.374(6) . ?
C35 O7 1.397(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O8 1.413(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.532(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C43 1.370(6) . ?
C38 C39 1.394(6) . ?
C39 C40 1.361(6) . ?
C39 H39 0.9300 . ?
C40 O10 1.387(5) . ?
C40 C41 1.396(6) . ?
C41 C42 1.375(6) . ?
C42 C43 1.364(6) . ?
C42 H42 0.9300 . ?
C43 O9 1.371(5) . ?
C44 O9 1.387(6) . ?
C44 C45 1.529(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.525(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.524(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O10 1.439(5) . ?
C48 C49 1.513(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O11 1.207(5) . ?
C49 N1 1.324(6) . ?
C50 N1 1.434(6) . ?
C50 C51 1.493(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.498(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.485(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.500(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.521(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.487(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.485(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 N2 1.448(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 N2 1.263(6) . ?
C58 C59 1.463(6) . ?
C58 H58 0.9300 . ?
C59 C64 1.387(6) . ?
C59 C60 1.410(6) . ?
C60 O12 1.354(5) . ?
C60 C61 1.392(6) . ?
C61 C62 1.354(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.379(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(6) . ?
C63 Cl1 1.734(5) . ?
C64 H64 0.9300 . ?
N1 H1 0.8600 . ?
O12 H12A 0.8200 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12A N2 0.82 1.85 2.585(5) 148.4 .
