#------------------------------------------------------------------------------
#$Date: 2020-05-28 02:25:23 +0300 (Thu, 28 May 2020) $
#$Revision: 252405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038421.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_4038421
loop_
_publ_author_name
'Zhao, Hongyan'
'Cao, Lei'
'Huang, Shiqing'
'Ma, Chenxing'
'Chang, Yunhao'
'Feng, Kai'
'Zhao, Liang-Liang'
'Zhao, Peng'
'Yan, Xiaoyu'
_publ_section_title
;
 Synthesis, Structure, and Photophysical Properties of
 m-Phenylene-Embedded Cycloparaphenylene Nanorings.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00232
_journal_year                    2020
_chemical_formula_moiety         'C4 H10 O, C54 H36, C H2 Cl, 0.3(H2 O)'
_chemical_formula_sum            'C59 H48.6 Cl O1.3'
_chemical_formula_weight         813.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.848(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9728(6)
_cell_length_b                   25.9830(13)
_cell_length_c                   15.1667(9)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.791
_cell_measurement_theta_min      2.322
_cell_volume                     4684.5(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      169.97
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.1005
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66634
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.583
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1532 before and 0.0615 after correction. The Ratio of minimum to maximum transmission is 0.8482. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10724
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1115P)²+4.2021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6321
_reflns_number_total             10724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00232_si_002.cif
_cod_data_source_block           mo_zhy2019040203_0m_a
_cod_original_formula_sum        'C59 H48.60 Cl O1.30'
_cod_database_code               4038421
_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_max   0.986
_shelx_estimated_absorpt_t_min   0.981
_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, All O(H,H) groups
2. Restrained distances
 C3A-Cl0A
 1.8 with sigma of 0.02
 H1B-C00T
 3.4 with sigma of 0.01
 H1A-C008
 4.192 with sigma of 0.01
3. Rigid bond restraints
 H1B, O1, H1A
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0002
4. Uiso/Uaniso restraints and constraints
O1: within 3.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=FVAR(1)
 Fixed Sof: Cl1(0.5) Cl0A(0.5) O1(0.3) H1A(0.3) H1B(0.3)
6.a Free rotating group:
 O1(H1A,H1B)
6.b Secondary CH2 refined with riding coordinates:
 C01M(H01F,H01M), C01N(H01N,H01O), C3(H3A,H3B), C3A(H3AA,H3AB)
6.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00B(H00B), C00C(H00C), C00D(H00D), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C013(H013), C015(H015), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L)
6.d Idealised Me refined as rotating group:
 C01O(H01P,H01Q,H01R), C01P(H01S,H01T,H01U)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
O001 O 0.6165(2) 0.46947(9) 0.59069(16) 0.0483(6) Uani 1 1 d . . . . .
C004 C 0.1768(2) 0.71637(10) 0.64060(18) 0.0245(6) Uani 1 1 d . . . . .
C005 C 0.1081(2) 0.72013(10) 0.48265(18) 0.0256(6) Uani 1 1 d . . . . .
C006 C 0.0572(2) 0.57318(11) 0.19883(18) 0.0279(6) Uani 1 1 d . . . . .
C007 C 0.1177(2) 0.76155(10) 0.65392(19) 0.0278(6) Uani 1 1 d . . . . .
H007 H 0.1187 0.7754 0.7119 0.033 Uiso 1 1 calc R . . . .
C008 C 0.1886(2) 0.66599(11) 0.36967(18) 0.0296(6) Uani 1 1 d D . . . .
H008 H 0.2618 0.6730 0.3986 0.036 Uiso 1 1 calc R . . . .
C009 C 0.0963(2) 0.69144(10) 0.39716(18) 0.0267(6) Uani 1 1 d . . . . .
C00A C 0.2406(2) 0.68578(10) 0.71241(18) 0.0265(6) Uani 1 1 d . . . . .
C00B C 0.3445(2) 0.66521(11) 0.69765(19) 0.0291(6) Uani 1 1 d . . . . .
H00B H 0.3797 0.6771 0.6485 0.035 Uiso 1 1 calc R . . . .
C00C C 0.1239(2) 0.56708(11) 0.12978(19) 0.0290(6) Uani 1 1 d . . . . .
H00C H 0.1653 0.5956 0.1117 0.035 Uiso 1 1 calc R . . . .
C00D C 0.1710(2) 0.69715(10) 0.55477(18) 0.0278(6) Uani 1 1 d . . . . .
H00D H 0.2121 0.6668 0.5450 0.033 Uiso 1 1 calc R . . . .
C00E C 0.0688(2) 0.61852(10) 0.25885(18) 0.0261(6) Uani 1 1 d . . . . .
C00F C 0.0734(2) 0.47714(11) 0.11495(19) 0.0283(6) Uani 1 1 d . . . . .
C00G C -0.0092(2) 0.53168(11) 0.21917(19) 0.0299(6) Uani 1 1 d . . . . .
H00G H -0.0611 0.5359 0.2614 0.036 Uiso 1 1 calc R . . . .
C00H C 0.0516(2) 0.76566(11) 0.49768(19) 0.0281(6) Uani 1 1 d . . . . .
H00H H 0.0088 0.7828 0.4496 0.034 Uiso 1 1 calc R . . . .
C00I C -0.0086(2) 0.68304(11) 0.34924(18) 0.0284(6) Uani 1 1 d . . . . .
H00I H -0.0715 0.7025 0.3628 0.034 Uiso 1 1 calc R . . . .
C00J C 0.0577(2) 0.78593(10) 0.58232(19) 0.0299(6) Uani 1 1 d . . . . .
H00J H 0.0200 0.8173 0.5915 0.036 Uiso 1 1 calc R . . . .
C00K C 0.1303(2) 0.52020(11) 0.08751(19) 0.0290(6) Uani 1 1 d . . . . .
H00K H 0.1738 0.5172 0.0393 0.035 Uiso 1 1 calc R . . . .
C00L C 0.3902(2) 0.55890(11) 0.86247(18) 0.0296(6) Uani 1 1 d . . . . .
C00M C -0.0224(2) 0.64658(11) 0.28195(18) 0.0288(6) Uani 1 1 d . . . . .
H00M H -0.0952 0.6407 0.2512 0.035 Uiso 1 1 calc R . . . .
C00N C 0.1752(2) 0.63062(11) 0.30091(18) 0.0292(6) Uani 1 1 d . . . . .
H00N H 0.2396 0.6144 0.2822 0.035 Uiso 1 1 calc R . . . .
C00O C 0.3471(2) 0.60883(11) 0.82381(18) 0.0278(6) Uani 1 1 d . . . . .
C00P C 0.1081(2) 0.42460(11) 0.0902(2) 0.0306(6) Uani 1 1 d . . . . .
C00Q C 0.3972(2) 0.62806(11) 0.75264(19) 0.0294(6) Uani 1 1 d . . . . .
H00Q H 0.4687 0.6154 0.7417 0.035 Uiso 1 1 calc R . . . .
C00R C 0.5427(3) 0.49815(12) 0.89165(19) 0.0341(7) Uani 1 1 d . . . . .
H00R H 0.6209 0.4918 0.9057 0.041 Uiso 1 1 calc R . . . .
C00S C 0.1845(2) 0.34247(11) 0.1480(2) 0.0335(7) Uani 1 1 d . . . . .
C00T C 0.1966(2) 0.67045(11) 0.78912(18) 0.0307(6) Uani 1 1 d D . . . .
H00T H 0.1305 0.6865 0.8047 0.037 Uiso 1 1 calc R . . . .
C00U C -0.0003(2) 0.48448(11) 0.1785(2) 0.0304(6) Uani 1 1 d . . . . .
H00U H -0.0451 0.4565 0.1941 0.036 Uiso 1 1 calc R . . . .
C00V C 0.4955(2) 0.33093(11) 0.7641(2) 0.0345(7) Uani 1 1 d . . . . .
C00W C 0.4432(2) 0.30979(11) 0.6778(2) 0.0338(7) Uani 1 1 d . . . . .
C00X C 0.1277(2) 0.38869(11) 0.1586(2) 0.0320(7) Uani 1 1 d . . . . .
H00X H 0.1017 0.3958 0.2141 0.038 Uiso 1 1 calc R . . . .
C00Y C 0.4602(2) 0.37878(11) 0.7911(2) 0.0329(7) Uani 1 1 d . . . . .
H00Y H 0.3999 0.3953 0.7556 0.039 Uiso 1 1 calc R . . . .
C00Z C 0.5048(2) 0.54848(12) 0.88138(19) 0.0333(7) Uani 1 1 d . . . . .
H00Z H 0.5573 0.5761 0.8873 0.040 Uiso 1 1 calc R . . . .
C010 C 0.5082(2) 0.40343(12) 0.8669(2) 0.0337(7) Uani 1 1 d . . . . .
C011 C 0.3545(3) 0.46797(12) 0.8724(2) 0.0359(7) Uani 1 1 d . . . . .
H011 H 0.3021 0.4405 0.8717 0.043 Uiso 1 1 calc R . . . .
C012 C 0.2213(3) 0.31297(11) 0.2302(2) 0.0352(7) Uani 1 1 d . . . . .
C013 C 0.4560(3) 0.26946(11) 0.5350(2) 0.0373(7) Uani 1 1 d . . . . .
H013 H 0.4980 0.2494 0.4982 0.045 Uiso 1 1 calc R . . . .
C014 C 0.3490(2) 0.28698(11) 0.5011(2) 0.0350(7) Uani 1 1 d . . . . .
C015 C 0.2481(2) 0.63192(12) 0.84329(19) 0.0332(7) Uani 1 1 d . . . . .
H015 H 0.2152 0.6212 0.8943 0.040 Uiso 1 1 calc R . . . .
C016 C 0.4691(2) 0.45696(12) 0.88194(19) 0.0314(7) Uani 1 1 d . . . . .
C017 C 0.3332(3) 0.32285(12) 0.6467(2) 0.0383(7) Uani 1 1 d . . . . .
H017 H 0.2880 0.3395 0.6855 0.046 Uiso 1 1 calc R . . . .
C018 C 0.3157(2) 0.51781(12) 0.8641(2) 0.0336(7) Uani 1 1 d . . . . .
H018 H 0.2371 0.5243 0.8593 0.040 Uiso 1 1 calc R . . . .
C019 C 0.5022(3) 0.28067(11) 0.6209(2) 0.0376(7) Uani 1 1 d . . . . .
H019 H 0.5753 0.2683 0.6417 0.045 Uiso 1 1 calc R . . . .
C01A C 0.6317(3) 0.33082(12) 0.8946(2) 0.0391(8) Uani 1 1 d . . . . .
H01A H 0.6904 0.3139 0.9312 0.047 Uiso 1 1 calc R . . . .
C01B C 0.3348(3) 0.30238(12) 0.2537(2) 0.0376(7) Uani 1 1 d . . . . .
H01B H 0.3854 0.3042 0.2101 0.045 Uiso 1 1 calc R . . . .
C01C C 0.5841(3) 0.30709(12) 0.8173(2) 0.0387(8) Uani 1 1 d . . . . .
H01C H 0.6116 0.2747 0.8005 0.046 Uiso 1 1 calc R . . . .
C01D C 0.3743(3) 0.28917(11) 0.3401(2) 0.0386(8) Uani 1 1 d . . . . .
H01D H 0.4522 0.2822 0.3549 0.046 Uiso 1 1 calc R . . . .
C01E C 0.2879(3) 0.31219(12) 0.5608(2) 0.0392(8) Uani 1 1 d . . . . .
H01E H 0.2127 0.3223 0.5417 0.047 Uiso 1 1 calc R . . . .
C01F C 0.3035(3) 0.28578(11) 0.4061(2) 0.0357(7) Uani 1 1 d . . . . .
C01G C 0.1387(2) 0.41211(12) 0.0070(2) 0.0359(7) Uani 1 1 d . . . . .
H01G H 0.1240 0.4355 -0.0412 0.043 Uiso 1 1 calc R . . . .
C01H C 0.1482(3) 0.30340(13) 0.2934(2) 0.0424(8) Uani 1 1 d . . . . .
H01H H 0.0694 0.3064 0.2770 0.051 Uiso 1 1 calc R . . . .
C01I C 0.5953(3) 0.37883(13) 0.9199(2) 0.0375(7) Uani 1 1 d . . . . .
H01I H 0.6296 0.3947 0.9727 0.045 Uiso 1 1 calc R . . . .
C01J C 0.2156(3) 0.33137(12) 0.0648(2) 0.0416(8) Uani 1 1 d . . . . .
H01J H 0.2544 0.3003 0.0557 0.050 Uiso 1 1 calc R . . . .
C01K C 0.1880(3) 0.28969(12) 0.3791(2) 0.0424(8) Uani 1 1 d . . . . .
H01K H 0.1363 0.2828 0.4204 0.051 Uiso 1 1 calc R . . . .
C01L C 0.1905(3) 0.36545(13) -0.0050(2) 0.0414(8) Uani 1 1 d . . . . .
H01L H 0.2092 0.3566 -0.0623 0.050 Uiso 1 1 calc R . . . .
C01M C 0.6113(3) 0.49102(15) 0.6762(3) 0.0533(9) Uani 1 1 d . . . . .
H01F H 0.6251 0.4640 0.7222 0.064 Uiso 1 1 calc R . . . .
H01M H 0.5358 0.5058 0.6797 0.064 Uiso 1 1 calc R . . . .
C01N C 0.5321(4) 0.43194(15) 0.5690(3) 0.0565(10) Uani 1 1 d . . . . .
H01N H 0.4568 0.4480 0.5675 0.068 Uiso 1 1 calc R . . . .
H01O H 0.5385 0.4046 0.6148 0.068 Uiso 1 1 calc R . . . .
C01O C 0.5450(4) 0.40924(15) 0.4809(3) 0.0595(10) Uani 1 1 d . . . . .
H01P H 0.5342 0.4361 0.4353 0.089 Uiso 1 1 calc GR . . . .
H01Q H 0.4888 0.3821 0.4672 0.089 Uiso 1 1 calc GR . . . .
H01R H 0.6206 0.3946 0.4820 0.089 Uiso 1 1 calc GR . . . .
C01P C 0.6984(4) 0.5319(2) 0.6917(3) 0.0782(14) Uani 1 1 d . . . . .
H01S H 0.6852 0.5581 0.6451 0.117 Uiso 1 1 calc GR . . . .
H01T H 0.7731 0.5168 0.6903 0.117 Uiso 1 1 calc GR . . . .
H01U H 0.6943 0.5478 0.7498 0.117 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.1754(3) 0.55395(9) 0.62500(17) 0.0953(10) Uani 0.5 1 d . . P . .
Cl0A Cl 0.2133(2) 0.44742(10) 0.5846(2) 0.0933(9) Uani 0.5 1 d D . P . .
C3 C 0.1797(6) 0.5020(4) 0.5403(5) 0.075(3) Uani 0.560(11) 1 d . . P A 1
H3A H 0.1049 0.4992 0.5050 0.090 Uiso 0.560(11) 1 calc R . P A 1
H3B H 0.2350 0.5114 0.4994 0.090 Uiso 0.560(11) 1 calc R . P A 1
C3A C 0.0866(6) 0.5080(3) 0.5547(5) 0.040(3) Uani 0.440(11) 1 d D . P A 2
H3AA H 0.0749 0.5178 0.4912 0.048 Uiso 0.440(11) 1 calc R . P A 2
H3AB H 0.0140 0.5004 0.5771 0.048 Uiso 0.440(11) 1 calc R . P A 2
O1 O 0.0107(13) 0.5883(5) 0.5992(9) 0.113(5) Uani 0.3 1 d . U P . .
H1A H -0.0085 0.5919 0.5424 0.169 Uiso 0.3 1 d DG U P . .
H1B H 0.0136 0.6184 0.6246 0.169 Uiso 0.3 1 d DG U P . .
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'
Cl Cl 0.1484 0.1585 '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
C01N O001 C01M 112.1(3) . . ?
C007 C004 C00A 124.7(2) . . ?
C00D C004 C007 117.9(2) . . ?
C00D C004 C00A 117.3(2) . . ?
C00D C005 C009 117.3(2) . . ?
C00D C005 C00H 117.7(3) . . ?
C00H C005 C009 124.7(2) . . ?
C00C C006 C00E 121.9(3) . . ?
C00G C006 C00C 118.0(3) . . ?
C00G C006 C00E 119.4(3) . . ?
C004 C007 H007 120.1 . . ?
C00J C007 C004 119.7(3) . . ?
C00J C007 H007 120.1 . . ?
C009 C008 H008 119.5 . . ?
C00N C008 H008 119.5 . . ?
C00N C008 C009 121.1(3) . . ?
C008 C009 C005 120.1(2) . . ?
C00I C009 C005 121.3(3) . . ?
C00I C009 C008 117.9(3) . . ?
C00B C00A C004 118.5(3) . . ?
C00T C00A C004 123.6(3) . . ?
C00T C00A C00B 117.3(3) . . ?
C00A C00B H00B 119.2 . . ?
C00Q C00B C00A 121.5(3) . . ?
C00Q C00B H00B 119.2 . . ?
C006 C00C H00C 119.5 . . ?
C00K C00C C006 121.0(3) . . ?
C00K C00C H00C 119.5 . . ?
C004 C00D H00D 118.4 . . ?
C005 C00D C004 123.1(3) . . ?
C005 C00D H00D 118.4 . . ?
C00M C00E C006 123.4(2) . . ?
C00N C00E C006 118.3(2) . . ?
C00N C00E C00M 118.0(3) . . ?
C00K C00F C00P 119.9(3) . . ?
C00U C00F C00K 117.8(3) . . ?
C00U C00F C00P 121.2(3) . . ?
C006 C00G H00G 119.7 . . ?
C00U C00G C006 120.6(3) . . ?
C00U C00G H00G 119.7 . . ?
C005 C00H H00H 119.9 . . ?
C00J C00H C005 120.1(3) . . ?
C00J C00H H00H 119.9 . . ?
C009 C00I H00I 119.6 . . ?
C00M C00I C009 120.8(3) . . ?
C00M C00I H00I 119.6 . . ?
C007 C00J C00H 121.4(3) . . ?
C007 C00J H00J 119.3 . . ?
C00H C00J H00J 119.3 . . ?
C00C C00K C00F 120.7(3) . . ?
C00C C00K H00K 119.7 . . ?
C00F C00K H00K 119.7 . . ?
C00Z C00L C00O 122.4(3) . . ?
C018 C00L C00O 118.8(2) . . ?
C018 C00L C00Z 117.7(3) . . ?
C00E C00M H00M 119.5 . . ?
C00I C00M C00E 120.9(3) . . ?
C00I C00M H00M 119.5 . . ?
C008 C00N C00E 120.8(3) . . ?
C008 C00N H00N 119.6 . . ?
C00E C00N H00N 119.6 . . ?
C00Q C00O C00L 117.2(2) . . ?
C00Q C00O C015 117.9(3) . . ?
C015 C00O C00L 123.8(3) . . ?
C00X C00P C00F 117.0(3) . . ?
C01G C00P C00F 123.6(3) . . ?
C01G C00P C00X 118.6(3) . . ?
C00B C00Q C00O 120.9(3) . . ?
C00B C00Q H00Q 119.6 . . ?
C00O C00Q H00Q 119.6 . . ?
C00Z C00R H00R 119.2 . . ?
C016 C00R H00R 119.2 . . ?
C016 C00R C00Z 121.5(3) . . ?
C00X C00S C012 116.5(3) . . ?
C01J C00S C00X 118.0(3) . . ?
C01J C00S C012 124.8(3) . . ?
C00A C00T H00T 119.5 . . ?
C015 C00T C00A 120.9(3) . . ?
C015 C00T H00T 119.5 . . ?
C00F C00U H00U 119.4 . . ?
C00G C00U C00F 121.2(3) . . ?
C00G C00U H00U 119.4 . . ?
C00Y C00V C00W 118.6(3) . . ?
C00Y C00V C01C 117.5(3) . . ?
C01C C00V C00W 123.7(3) . . ?
C017 C00W C00V 119.4(3) . . ?
C017 C00W C019 116.8(3) . . ?
C019 C00W C00V 123.5(3) . . ?
C00P C00X C00S 122.0(3) . . ?
C00P C00X H00X 119.0 . . ?
C00S C00X H00X 119.0 . . ?
C00V C00Y H00Y 118.4 . . ?
C010 C00Y C00V 123.3(3) . . ?
C010 C00Y H00Y 118.4 . . ?
C00L C00Z H00Z 119.8 . . ?
C00R C00Z C00L 120.5(3) . . ?
C00R C00Z H00Z 119.8 . . ?
C00Y C010 C016 116.9(3) . . ?
C00Y C010 C01I 118.5(3) . . ?
C01I C010 C016 124.4(3) . . ?
C016 C011 H011 119.3 . . ?
C018 C011 H011 119.3 . . ?
C018 C011 C016 121.4(3) . . ?
C01B C012 C00S 120.0(3) . . ?
C01B C012 C01H 117.6(3) . . ?
C01H C012 C00S 121.4(3) . . ?
C014 C013 H013 119.2 . . ?
C019 C013 H013 119.2 . . ?
C019 C013 C014 121.5(3) . . ?
C013 C014 C01F 124.5(3) . . ?
C01E C014 C013 116.3(3) . . ?
C01E C014 C01F 118.8(3) . . ?
C00O C015 H015 119.5 . . ?
C00T C015 C00O 120.9(3) . . ?
C00T C015 H015 119.5 . . ?
C00R C016 C010 122.0(3) . . ?
C00R C016 C011 117.3(3) . . ?
C011 C016 C010 119.9(3) . . ?
C00W C017 H017 119.2 . . ?
C01E C017 C00W 121.5(3) . . ?
C01E C017 H017 119.2 . . ?
C00L C018 H018 119.6 . . ?
C011 C018 C00L 120.8(3) . . ?
C011 C018 H018 119.6 . . ?
C00W C019 H019 119.4 . . ?
C013 C019 C00W 121.3(3) . . ?
C013 C019 H019 119.4 . . ?
C01C C01A H01A 119.3 . . ?
C01C C01A C01I 121.5(3) . . ?
C01I C01A H01A 119.3 . . ?
C012 C01B H01B 119.8 . . ?
C01D C01B C012 120.3(3) . . ?
C01D C01B H01B 119.8 . . ?
C00V C01C H01C 120.1 . . ?
C01A C01C C00V 119.9(3) . . ?
C01A C01C H01C 120.1 . . ?
C01B C01D H01D 119.0 . . ?
C01B C01D C01F 121.9(3) . . ?
C01F C01D H01D 119.0 . . ?
C014 C01E H01E 119.0 . . ?
C017 C01E C014 122.1(3) . . ?
C017 C01E H01E 119.0 . . ?
C01D C01F C014 120.9(3) . . ?
C01D C01F C01K 116.9(3) . . ?
C01K C01F C014 121.4(3) . . ?
C00P C01G H01G 120.2 . . ?
C01L C01G C00P 119.5(3) . . ?
C01L C01G H01G 120.2 . . ?
C012 C01H H01H 119.4 . . ?
C01K C01H C012 121.3(3) . . ?
C01K C01H H01H 119.4 . . ?
C010 C01I H01I 120.3 . . ?
C01A C01I C010 119.3(3) . . ?
C01A C01I H01I 120.3 . . ?
C00S C01J H01J 119.8 . . ?
C00S C01J C01L 120.3(3) . . ?
C01L C01J H01J 119.8 . . ?
C01F C01K H01K 119.5 . . ?
C01H C01K C01F 121.0(3) . . ?
C01H C01K H01K 119.5 . . ?
C01G C01L C01J 121.3(3) . . ?
C01G C01L H01L 119.4 . . ?
C01J C01L H01L 119.4 . . ?
O001 C01M H01F 110.0 . . ?
O001 C01M H01M 110.0 . . ?
O001 C01M C01P 108.6(3) . . ?
H01F C01M H01M 108.3 . . ?
C01P C01M H01F 110.0 . . ?
C01P C01M H01M 110.0 . . ?
O001 C01N H01N 109.8 . . ?
O001 C01N H01O 109.8 . . ?
O001 C01N C01O 109.5(3) . . ?
H01N C01N H01O 108.2 . . ?
C01O C01N H01N 109.8 . . ?
C01O C01N H01O 109.8 . . ?
C01N C01O H01P 109.5 . . ?
C01N C01O H01Q 109.5 . . ?
C01N C01O H01R 109.5 . . ?
H01P C01O H01Q 109.5 . . ?
H01P C01O H01R 109.5 . . ?
H01Q C01O H01R 109.5 . . ?
C01M C01P H01S 109.5 . . ?
C01M C01P H01T 109.5 . . ?
C01M C01P H01U 109.5 . . ?
H01S C01P H01T 109.5 . . ?
H01S C01P H01U 109.5 . . ?
H01T C01P H01U 109.5 . . ?
Cl1 C3 H3A 109.2 . . ?
Cl1 C3 H3B 109.2 . . ?
Cl0A C3 Cl1 112.2(5) . . ?
Cl0A C3 H3A 109.2 . . ?
Cl0A C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
Cl1 C3A Cl0A 90.5(3) . . ?
Cl1 C3A H3AA 113.6 . . ?
Cl1 C3A H3AB 113.6 . . ?
Cl0A C3A H3AA 113.6 . . ?
Cl0A C3A H3AB 113.6 . . ?
H3AA C3A H3AB 110.8 . . ?
H1A O1 H1B 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
O001 C01M 1.420(4) . ?
O001 C01N 1.415(4) . ?
C004 C007 1.398(4) . ?
C004 C00A 1.484(4) . ?
C004 C00D 1.388(4) . ?
C005 C009 1.488(4) . ?
C005 C00D 1.387(4) . ?
C005 C00H 1.395(4) . ?
C006 C00C 1.399(4) . ?
C006 C00E 1.485(4) . ?
C006 C00G 1.396(4) . ?
C007 H007 0.9500 . ?
C007 C00J 1.382(4) . ?
C008 H008 0.9500 . ?
C008 C009 1.393(4) . ?
C008 C00N 1.385(4) . ?
C009 C00I 1.391(4) . ?
C00A C00B 1.396(4) . ?
C00A C00T 1.391(4) . ?
C00B H00B 0.9500 . ?
C00B C00Q 1.378(4) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.383(4) . ?
C00D H00D 0.9500 . ?
C00E C00M 1.393(4) . ?
C00E C00N 1.391(4) . ?
C00F C00K 1.399(4) . ?
C00F C00P 1.488(4) . ?
C00F C00U 1.394(4) . ?
C00G H00G 0.9500 . ?
C00G C00U 1.383(4) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.381(4) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.388(4) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L C00O 1.490(4) . ?
C00L C00Z 1.394(4) . ?
C00L C018 1.394(4) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O C00Q 1.389(4) . ?
C00O C015 1.391(4) . ?
C00P C00X 1.393(4) . ?
C00P C01G 1.395(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00Z 1.387(4) . ?
C00R C016 1.382(4) . ?
C00S C00X 1.399(4) . ?
C00S C012 1.486(5) . ?
C00S C01J 1.387(5) . ?
C00T H00T 0.9500 . ?
C00T C015 1.392(4) . ?
C00U H00U 0.9500 . ?
C00V C00W 1.487(5) . ?
C00V C00Y 1.391(4) . ?
C00V C01C 1.399(4) . ?
C00W C017 1.388(4) . ?
C00W C019 1.400(4) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.381(4) . ?
C00Z H00Z 0.9500 . ?
C010 C016 1.494(4) . ?
C010 C01I 1.394(4) . ?
C011 H011 0.9500 . ?
C011 C016 1.392(4) . ?
C011 C018 1.377(4) . ?
C012 C01B 1.390(4) . ?
C012 C01H 1.395(5) . ?
C013 H013 0.9500 . ?
C013 C014 1.398(4) . ?
C013 C019 1.385(5) . ?
C014 C01E 1.393(4) . ?
C014 C01F 1.480(5) . ?
C015 H015 0.9500 . ?
C017 H017 0.9500 . ?
C017 C01E 1.378(5) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01C 1.386(5) . ?
C01A C01I 1.390(5) . ?
C01B H01B 0.9500 . ?
C01B C01D 1.383(5) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01F 1.389(5) . ?
C01E H01E 0.9500 . ?
C01F C01K 1.398(4) . ?
C01G H01G 0.9500 . ?
C01G C01L 1.384(4) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.376(5) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01L 1.386(5) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01M H01F 0.9900 . ?
C01M H01M 0.9900 . ?
C01M C01P 1.488(6) . ?
C01N H01N 0.9900 . ?
C01N H01O 0.9900 . ?
C01N C01O 1.486(5) . ?
C01O H01P 0.9800 . ?
C01O H01Q 0.9800 . ?
C01O H01R 0.9800 . ?
C01P H01S 0.9800 . ?
C01P H01T 0.9800 . ?
C01P H01U 0.9800 . ?
Cl1 C3 1.868(10) . ?
Cl1 C3A 1.849(8) . ?
Cl0A C3 1.600(9) . ?
Cl0A C3A 2.196(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
O1 H1A 0.8702 . ?
O1 H1B 0.8702 . ?
