#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:55:24 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/72/7127245.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_7127245
loop_
_publ_author_name
'Tlustý, Martin'
'Spálovská, Dita'
'Kohout, Michal'
'Eigner, Václav'
'Lhoták, Pavel'
_publ_section_title
;
 Ketone transformation as a pathway to inherently chiral rigidified
 calix[4]arenes.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12773
_journal_page_last               12776
_journal_paper_doi               10.1039/d0cc05352j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C41 H47 N O5, C2 H6 O'
_chemical_formula_sum            'C43 H53 N O6'
_chemical_formula_weight         679.90
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-21 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0980(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9369(5)
_cell_length_b                   17.1825(6)
_cell_length_c                   17.9062(6)
_cell_measurement_reflns_used    162
_cell_measurement_temperature    200
_cell_measurement_theta_max      51
_cell_measurement_theta_min      12
_cell_volume                     3891.9(2)
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_unetI/netI     0.089
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41025
_diffrn_reflns_theta_full        68.398
_diffrn_reflns_theta_max         68.398
_diffrn_reflns_theta_min         3.604
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464.003
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.4217
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         7130
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.0382916
_refine_ls_shift/su_mean         0.0010503
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.48 1.53 0.301 0.190E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1082
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1082
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6187
_reflns_number_total             7130
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.25
_oxford_diffrn_Wilson_scale      92.96
_oxford_refine_ls_r_factor_ref   0.0771
_oxford_refine_ls_scale          0.11058(2)
_oxford_reflns_number_all        7130
_cod_data_source_file            d0cc05352j2.cif
_cod_data_source_block           7et_200K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127245--7127248.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C43 H53 N1 O6'
_cod_database_code               7127245
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.7981(2) 0.94716(15) 0.35645(16) 0.0413 1.0000 Uani . . . . . .
C2 C 0.8593(2) 0.90158(16) 0.30728(17) 0.0453 1.0000 Uani . . . . . .
C3 C 0.8828(2) 0.81963(16) 0.33704(15) 0.0377 1.0000 Uani . . . . . .
C4 C 0.9554(2) 0.80724(16) 0.40565(16) 0.0417 1.0000 Uani . . . . . .
C5 C 0.9778(2) 0.73372(16) 0.43344(16) 0.0414 1.0000 Uani . . . . . .
C6 C 0.92056(19) 0.67066(14) 0.39828(14) 0.0317 1.0000 Uani D . . . . .
C7 C 0.84265(18) 0.68101(14) 0.33149(13) 0.0295 1.0000 Uani . . . . . .
C8 C 0.76879(19) 0.61506(14) 0.30060(13) 0.0317 1.0000 Uani . . . . . .
C9 C 0.70922(19) 0.59458(13) 0.36225(14) 0.0307 1.0000 Uani . . . . . .
C10 C 0.7630(2) 0.55746(14) 0.42840(14) 0.0321 1.0000 Uani D . . . . .
C11 C 0.7121(2) 0.53746(15) 0.48599(15) 0.0385 1.0000 Uani . . . . . .
C12 C 0.6089(2) 0.56136(15) 0.48174(16) 0.0406 1.0000 Uani . . . . . .
C13 C 0.5544(2) 0.60542(14) 0.42013(15) 0.0352 1.0000 Uani . . . . . .
C14 C 0.4551(2) 0.64956(16) 0.42590(16) 0.0412 1.0000 Uani . . . . . .
C15 C 0.4906(2) 0.72797(16) 0.46331(15) 0.0365 1.0000 Uani . . . . . .
C16 C 0.5486(2) 0.72958(17) 0.53866(15) 0.0444 1.0000 Uani . . . . . .
C17 C 0.5950(2) 0.79715(18) 0.57068(16) 0.0484 1.0000 Uani . . . . . .
C18 C 0.5863(2) 0.86428(16) 0.52810(15) 0.0422 1.0000 Uani . . . . . .
C19 C 0.5278(2) 0.86603(15) 0.45307(14) 0.0352 1.0000 Uani . . . . . .
C20 C 0.5253(2) 0.93987(15) 0.40637(15) 0.0395 1.0000 Uani . . . . . .
C21 C 0.6350(2) 0.96694(15) 0.40241(15) 0.0400 1.0000 Uani . . . . . .
C22 C 0.6843(3) 1.02716(16) 0.44863(17) 0.0488 1.0000 Uani . . . . . .
C23 C 0.7879(3) 1.04657(17) 0.44953(19) 0.0549 1.0000 Uani . . . . . .
C24 C 0.8448(3) 1.00669(17) 0.40487(18) 0.0508 1.0000 Uani . . . . . .
C25 C 0.6928(2) 0.92903(14) 0.35586(14) 0.0359 1.0000 Uani . . . . . .
C26 C 0.47711(19) 0.79769(15) 0.42297(14) 0.0340 1.0000 Uani . . . . . .
C27 C 0.60429(19) 0.61685(13) 0.35865(14) 0.0312 1.0000 Uani . . . . . .
C28 C 0.83231(18) 0.75470(15) 0.29892(12) 0.0324 1.0000 Uani D . . . . .
C29 C 0.9502(2) 0.59336(16) 0.43100(15) 0.0273 0.911(3) Uani D U P 2 1 .
N30 N 0.87478(18) 0.54160(15) 0.43754(14) 0.0285 0.911(3) Uani D U P 2 1 .
O31 O 1.04513(14) 0.57625(11) 0.45291(11) 0.0370 0.911(3) Uani . U P 2 1 .
C129 C 0.8454(14) 0.5201(13) 0.4503(16) 0.0274 0.089(3) Uani D U P 2 2 .
N130 N 0.917(2) 0.5700(13) 0.4337(17) 0.0283 0.089(3) Uani D U P 2 2 .
O131 O 0.8742(14) 0.4599(10) 0.4872(11) 0.0369 0.089(3) Uani D U P 2 2 .
O32 O 0.64455(14) 0.86981(10) 0.30883(10) 0.0364 1.0000 Uani . . . . . .
C33 C 0.5869(2) 0.89819(16) 0.23640(15) 0.0427 1.0000 Uani . . . . . .
C34 C 0.5223(2) 0.83260(17) 0.19527(15) 0.0451 1.0000 Uani . . . . . .
C35 C 0.4515(3) 0.8607(2) 0.12112(17) 0.0657 1.0000 Uani . . . . . .
O36 O 0.41354(14) 0.79948(11) 0.34999(10) 0.0390 1.0000 Uani . . . . . .
C37 C 0.3074(2) 0.8207(2) 0.34974(16) 0.0497 1.0000 Uani . . . . . .
C38 C 0.2505(3) 0.8330(3) 0.26801(19) 0.0738 1.0000 Uani . . . . . .
C39 C 0.1378(3) 0.8589(3) 0.2628(3) 0.1075 1.0000 Uani . . . . . .
O40 O 0.55109(13) 0.65455(10) 0.29382(10) 0.0370 1.0000 Uani D . . . . .
C41 C 0.4853(3) 0.60007(18) 0.24293(17) 0.0466 0.893(7) Uani D U P 4 1 .
C42 C 0.4340(4) 0.6413(2) 0.1708(2) 0.0611 0.893(7) Uani D U P 4 1 .
C43 C 0.3643(4) 0.5846(4) 0.1166(3) 0.0761 0.893(7) Uani D U P 4 1 .
C141 C 0.4469(9) 0.636(2) 0.2515(11) 0.0480 0.107(7) Uani D U P 4 2 .
C142 C 0.457(2) 0.616(3) 0.1720(13) 0.0616 0.107(7) Uani D U P 4 2 .
C143 C 0.346(3) 0.603(5) 0.123(2) 0.0762 0.107(7) Uani D U P 4 2 .
O44 O 0.7726(2) 0.7631(3) 0.22555(11) 0.0366 0.877(4) Uani D U P 3 1 .
C45 C 0.8279(3) 0.7335(2) 0.16907(16) 0.0455 0.877(4) Uani D U P 3 1 .
C46 C 0.7680(3) 0.75567(19) 0.09090(17) 0.0505 0.877(4) Uani D U P 3 1 .
C47 C 0.7687(3) 0.8436(2) 0.0776(2) 0.0616 0.877(4) Uani D U P 3 1 .
O144 O 0.7530(13) 0.770(3) 0.2352(6) 0.0366 0.123(4) Uani D U P 3 2 .
C145 C 0.7978(15) 0.7588(18) 0.1688(7) 0.0466 0.123(4) Uani D U P 3 2 .
C146 C 0.7148(15) 0.7735(18) 0.0982(7) 0.0511 0.123(4) Uani D U P 3 2 .
C147 C 0.766(2) 0.7621(17) 0.0287(9) 0.0612 0.123(4) Uani D U P 3 2 .
O901 O 1.1878(15) 0.6217(13) 0.3706(7) 0.0884 0.528(10) Uani D U P 1 1 .
C902 C 1.1773(7) 0.5873(10) 0.2988(6) 0.1249 0.528(10) Uani D U P 1 1 .
C903 C 1.0694(7) 0.6000(7) 0.2512(5) 0.0882 0.528(10) Uani D U P 1 1 .
O904 O 1.197(2) 0.6366(18) 0.3691(10) 0.0836 0.363(9) Uani D U P 1 2 .
C905 C 1.1410(14) 0.6350(10) 0.2937(8) 0.1103 0.363(9) Uani D U P 1 2 .
C906 C 1.1637(16) 0.5612(9) 0.2555(9) 0.1162 0.363(9) Uani D U P 1 2 .
O907 O 0.799(3) 0.424(3) 0.644(2) 0.0969 0.108(9) Uani D U P 1 3 .
C908 C 0.891(3) 0.390(3) 0.6861(19) 0.1172 0.108(9) Uani D U P 1 3 .
C909 C 0.916(4) 0.423(4) 0.7650(18) 0.0812 0.108(9) Uani D U P 1 3 .
H21 H 0.9241 0.9276 0.3072 0.0543 1.0000 Uiso R . . . . .
H22 H 0.8186 0.8991 0.2566 0.0543 1.0000 Uiso R . . . . .
H41 H 0.9899 0.8505 0.4332 0.0497 1.0000 Uiso R . . . . .
H51 H 1.0326 0.7258 0.4772 0.0496 1.0000 Uiso R . . . . .
H81 H 0.8081 0.5714 0.2896 0.0383 1.0000 Uiso R . . . . .
H82 H 0.7209 0.6310 0.2555 0.0383 1.0000 Uiso R . . . . .
H111 H 0.7476 0.5076 0.5283 0.0462 1.0000 Uiso R . . . . .
H121 H 0.5741 0.5473 0.5215 0.0483 1.0000 Uiso R . . . . .
H141 H 0.4159 0.6214 0.4563 0.0490 1.0000 Uiso R . . . . .
H142 H 0.4125 0.6576 0.3764 0.0490 1.0000 Uiso R . . . . .
H161 H 0.5560 0.6832 0.5681 0.0539 1.0000 Uiso R . . . . .
H171 H 0.6328 0.7974 0.6223 0.0576 1.0000 Uiso R . . . . .
H181 H 0.6209 0.9102 0.5500 0.0507 1.0000 Uiso R . . . . .
H201 H 0.4911 0.9796 0.4291 0.0469 1.0000 Uiso R . . . . .
H202 H 0.4867 0.9301 0.3560 0.0469 1.0000 Uiso R . . . . .
H221 H 0.6461 1.0550 0.4799 0.0576 1.0000 Uiso R . . . . .
H231 H 0.8204 1.0878 0.4813 0.0664 1.0000 Uiso R . . . . .
H241 H 0.9166 1.0200 0.4070 0.0603 1.0000 Uiso R . . . . .
H331 H 0.6351 0.9163 0.2069 0.0507 1.0000 Uiso R . . . . .
H332 H 0.5418 0.9396 0.2443 0.0507 1.0000 Uiso R . . . . .
H341 H 0.5684 0.7934 0.1839 0.0538 1.0000 Uiso R . . . . .
H342 H 0.4794 0.8116 0.2274 0.0538 1.0000 Uiso R . . . . .
H351 H 0.4115 0.8181 0.0964 0.0779 1.0000 Uiso R . . . . .
H352 H 0.4940 0.8815 0.0886 0.0779 1.0000 Uiso R . . . . .
H353 H 0.4050 0.8998 0.1321 0.0779 1.0000 Uiso R . . . . .
H371 H 0.3061 0.8672 0.3781 0.0600 1.0000 Uiso R . . . . .
H372 H 0.2738 0.7801 0.3718 0.0600 1.0000 Uiso R . . . . .
H381 H 0.2868 0.8720 0.2459 0.0873 1.0000 Uiso R . . . . .
H382 H 0.2507 0.7857 0.2406 0.0873 1.0000 Uiso R . . . . .
H391 H 0.1046 0.8663 0.2107 0.1262 1.0000 Uiso R . . . . .
H392 H 0.1370 0.9064 0.2898 0.1262 1.0000 Uiso R . . . . .
H393 H 0.1009 0.8201 0.2845 0.1262 1.0000 Uiso R . . . . .
H9021 H 1.2300 0.6072 0.2742 0.1586 0.528(10) Uiso R . P 1 1 .
H9022 H 1.1866 0.5328 0.3058 0.1586 0.528(10) Uiso R . P 1 1 .
H9031 H 1.0642 0.5753 0.2031 0.1435 0.528(10) Uiso R . P 1 1 .
H9032 H 1.0598 0.6545 0.2439 0.1435 0.528(10) Uiso R . P 1 1 .
H9033 H 1.0164 0.5800 0.2755 0.1435 0.528(10) Uiso R . P 1 1 .
H9051 H 1.1727 0.6740 0.2682 0.1283 0.363(9) Uiso R . P 1 2 .
H9052 H 1.0696 0.6487 0.2927 0.1283 0.363(9) Uiso R . P 1 2 .
H9061 H 1.1262 0.5652 0.2040 0.1784 0.363(9) Uiso R . P 1 2 .
H9062 H 1.2351 0.5476 0.2565 0.1784 0.363(9) Uiso R . P 1 2 .
H9063 H 1.1320 0.5223 0.2810 0.1784 0.363(9) Uiso R . P 1 2 .
H301 H 0.8992(14) 0.5031(13) 0.4689(14) 0.0326(19) 0.911(3) Uiso D . P 2 1 .
H1301 H 0.9843 0.5459 0.4403 0.0329 0.089(3) Uiso DR . P 2 2 .
H9011 H 1.1445 0.6093 0.3960 0.1245 0.528(10) Uiso DR . P 1 1 .
H9041 H 1.1539 0.6193 0.3924 0.0940 0.363(9) Uiso DR . P 1 2 .
H451 H 0.8957 0.7572 0.1772 0.0620 0.877(4) Uiso R . P 3 1 .
H452 H 0.8357 0.6786 0.1731 0.0620 0.877(4) Uiso R . P 3 1 .
H461 H 0.7980 0.7302 0.0534 0.0643 0.877(4) Uiso R . P 3 1 .
H462 H 0.6969 0.7392 0.0864 0.0643 0.877(4) Uiso R . P 3 1 .
H471 H 0.7290 0.8557 0.0281 0.0766 0.877(4) Uiso R . P 3 1 .
H472 H 0.8397 0.8604 0.0819 0.0766 0.877(4) Uiso R . P 3 1 .
H473 H 0.7386 0.8693 0.1149 0.0766 0.877(4) Uiso R . P 3 1 .
H1451 H 0.8585 0.7898 0.1684 0.0602 0.123(4) Uiso R . P 3 2 .
H1452 H 0.8178 0.7056 0.1745 0.0602 0.123(4) Uiso R . P 3 2 .
H1461 H 0.6751 0.8192 0.1023 0.0601 0.123(4) Uiso R . P 3 2 .
H1462 H 0.6686 0.7300 0.0889 0.0601 0.123(4) Uiso R . P 3 2 .
H1471 H 0.7173 0.7700 -0.0184 0.0724 0.123(4) Uiso R . P 3 2 .
H1472 H 0.8122 0.8054 0.0390 0.0724 0.123(4) Uiso R . P 3 2 .
H1473 H 0.8057 0.7162 0.0256 0.0724 0.123(4) Uiso R . P 3 2 .
H411 H 0.5275 0.5584 0.2312 0.0563 0.893(7) Uiso R . P 4 1 .
H412 H 0.4322 0.5801 0.2672 0.0563 0.893(7) Uiso R . P 4 1 .
H421 H 0.4872 0.6616 0.1469 0.0739 0.893(7) Uiso R . P 4 1 .
H422 H 0.3914 0.6827 0.1826 0.0739 0.893(7) Uiso R . P 4 1 .
H431 H 0.3323 0.6111 0.0710 0.0897 0.893(7) Uiso R . P 4 1 .
H432 H 0.4067 0.5432 0.1046 0.0897 0.893(7) Uiso R . P 4 1 .
H433 H 0.3109 0.5643 0.1403 0.0897 0.893(7) Uiso R . P 4 1 .
H1411 H 0.4051 0.6818 0.2503 0.0582 0.107(7) Uiso R . P 4 2 .
H1412 H 0.4164 0.5952 0.2752 0.0582 0.107(7) Uiso R . P 4 2 .
H1421 H 0.4887 0.6567 0.1488 0.0738 0.107(7) Uiso R . P 4 2 .
H1422 H 0.4983 0.5700 0.1735 0.0738 0.107(7) Uiso R . P 4 2 .
H1431 H 0.3491 0.5881 0.0722 0.0897 0.107(7) Uiso R . P 4 2 .
H1432 H 0.3045 0.6487 0.1214 0.0897 0.107(7) Uiso R . P 4 2 .
H1433 H 0.3141 0.5620 0.1461 0.0897 0.107(7) Uiso R . P 4 2 .
H9081 H 0.9448 0.4176 0.6685 0.1334 0.108(9) Uiso R . P 1 3 .
H9082 H 0.8971 0.3359 0.6760 0.1334 0.108(9) Uiso R . P 1 3 .
H9091 H 0.9831 0.4051 0.7907 0.0975 0.108(9) Uiso R . P 1 3 .
H9092 H 0.9097 0.4773 0.7751 0.0975 0.108(9) Uiso R . P 1 3 .
H9093 H 0.8620 0.3955 0.7826 0.0975 0.108(9) Uiso R . P 1 3 .
H9071 H 0.8188 0.4307 0.6042 0.1158 0.108(9) Uiso R . P 1 3 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 121.9(3) yes
C2 . C1 . C25 . 120.5(2) yes
C24 . C1 . C25 . 117.6(3) yes
C1 . C2 . C3 . 111.5(2) yes
C1 . C2 . H21 . 109.0 no
C3 . C2 . H21 . 109.0 no
C1 . C2 . H22 . 108.9 no
C3 . C2 . H22 . 109.0 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 120.0(3) yes
C2 . C3 . C28 . 122.2(2) yes
C4 . C3 . C28 . 117.9(2) yes
C3 . C4 . C5 . 120.9(3) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 119.6 no
C4 . C5 . C6 . 120.3(2) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 120.5(2) yes
C5 . C6 . C29 . 117.1(2) yes
C7 . C6 . C29 . 122.3(2) yes
C5 . C6 . C7 . 120.5(2) yes
C5 . C6 . N130 . 128.7(10) yes
C7 . C6 . N130 . 110.2(9) yes
C6 . C7 . C8 . 120.2(2) yes
C6 . C7 . C28 . 117.5(2) yes
C8 . C7 . C28 . 122.2(2) yes
C7 . C8 . C9 . 106.67(19) yes
C7 . C8 . H81 . 110.1 no
C9 . C8 . H81 . 110.1 no
C7 . C8 . H82 . 110.2 no
C9 . C8 . H82 . 110.2 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 119.0(2) yes
C8 . C9 . C27 . 122.7(2) yes
C10 . C9 . C27 . 118.1(2) yes
C9 . C10 . C11 . 121.1(2) yes
C9 . C10 . N30 . 119.4(2) yes
C11 . C10 . N30 . 119.4(2) yes
C9 . C10 . C11 . 121.1(2) yes
C9 . C10 . C129 . 138.6(13) yes
C11 . C10 . C129 . 98.5(12) yes
C10 . C11 . C12 . 119.5(2) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 120.3 no
C11 . C12 . C13 . 121.6(2) yes
C11 . C12 . H121 . 119.1 no
C13 . C12 . H121 . 119.2 no
C12 . C13 . C14 . 120.7(2) yes
C12 . C13 . C27 . 117.1(2) yes
C14 . C13 . C27 . 121.4(2) yes
C13 . C14 . C15 . 106.8(2) yes
C13 . C14 . H141 . 110.2 no
C15 . C14 . H141 . 110.2 no
C13 . C14 . H142 . 110.1 no
C15 . C14 . H142 . 110.0 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 119.3(2) yes
C14 . C15 . C26 . 122.5(2) yes
C16 . C15 . C26 . 117.9(2) yes
C15 . C16 . C17 . 121.1(3) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 119.5 no
C16 . C17 . C18 . 119.9(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.1 no
C17 . C18 . C19 . 121.1(3) yes
C17 . C18 . H181 . 119.4 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 119.5(2) yes
C18 . C19 . C26 . 117.9(2) yes
C20 . C19 . C26 . 122.5(2) yes
C19 . C20 . C21 . 111.9(2) yes
C19 . C20 . H201 . 108.9 no
C21 . C20 . H201 . 109.0 no
C19 . C20 . H202 . 108.8 no
C21 . C20 . H202 . 108.8 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 121.2(3) yes
C20 . C21 . C25 . 120.8(2) yes
C22 . C21 . C25 . 117.8(3) yes
C21 . C22 . C23 . 120.6(3) yes
C21 . C22 . H221 . 119.7 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.6(3) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.7 no
C1 . C24 . C23 . 120.8(3) yes
C1 . C24 . H241 . 119.7 no
C23 . C24 . H241 . 119.6 no
C1 . C25 . C21 . 122.5(2) yes
C1 . C25 . O32 . 118.9(2) yes
C21 . C25 . O32 . 118.6(2) yes
C19 . C26 . C15 . 121.7(2) yes
C19 . C26 . O36 . 118.8(2) yes
C15 . C26 . O36 . 119.5(2) yes
C13 . C27 . C9 . 121.8(2) yes
C13 . C27 . O40 . 119.7(2) yes
C9 . C27 . O40 . 118.4(2) yes
C3 . C28 . C7 . 122.0(2) yes
C3 . C28 . O44 . 119.4(3) yes
C7 . C28 . O44 . 118.6(3) yes
C3 . C28 . C7 . 122.0(2) yes
C3 . C28 . O144 . 116.3(19) yes
C7 . C28 . O144 . 120.2(20) yes
C6 . C29 . N30 . 119.9(2) yes
C6 . C29 . O31 . 119.8(3) yes
N30 . C29 . O31 . 120.2(2) yes
C10 . N30 . C29 . 126.3(2) yes
C10 . N30 . H301 . 115.5(12) no
C29 . N30 . H301 . 112.4(12) no
C10 . C129 . N130 . 100.8(15) yes
C10 . C129 . O131 . 138.1(18) yes
N130 . C129 . O131 . 120.5(9) yes
C129 . N130 . C6 . 138.1(16) yes
C129 . N130 . H1301 . 110.6 no
C6 . N130 . H1301 . 111.2 no
C25 . O32 . C33 . 112.44(19) yes
O32 . C33 . C34 . 108.5(2) yes
O32 . C33 . H331 . 109.6 no
C34 . C33 . H331 . 109.6 no
O32 . C33 . H332 . 109.8 no
C34 . C33 . H332 . 109.8 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 111.2(3) yes
C33 . C34 . H341 . 109.2 no
C35 . C34 . H341 . 109.1 no
C33 . C34 . H342 . 108.9 no
C35 . C34 . H342 . 109.0 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . H351 . 109.4 no
C34 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 109.5 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C26 . O36 . C37 . 112.9(2) yes
O36 . C37 . C38 . 108.3(2) yes
O36 . C37 . H371 . 109.9 no
C38 . C37 . H371 . 109.9 no
O36 . C37 . H372 . 109.7 no
C38 . C37 . H372 . 109.5 no
H371 . C37 . H372 . 109.5 no
C37 . C38 . C39 . 111.7(3) yes
C37 . C38 . H381 . 108.7 no
C39 . C38 . H381 . 108.8 no
C37 . C38 . H382 . 109.1 no
C39 . C38 . H382 . 109.0 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . H391 . 109.5 no
C38 . C39 . H392 . 109.6 no
H391 . C39 . H392 . 109.5 no
C38 . C39 . H393 . 109.3 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C27 . O40 . C41 . 110.41(19) yes
C27 . O40 . C141 . 126.0(13) yes
O40 . C41 . C42 . 109.3(2) yes
O40 . C41 . H411 . 109.6 no
C42 . C41 . H411 . 109.7 no
O40 . C41 . H412 . 109.3 no
C42 . C41 . H412 . 109.4 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C43 . 109.9(3) yes
C41 . C42 . H421 . 109.3 no
C43 . C42 . H421 . 109.6 no
C41 . C42 . H422 . 109.5 no
C43 . C42 . H422 . 109.1 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . H431 . 109.4 no
C42 . C43 . H432 . 109.2 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 109.7 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
O40 . C141 . C142 . 107.1(9) yes
O40 . C141 . H1411 . 107.4 no
C142 . C141 . H1411 . 109.4 no
O40 . C141 . H1412 . 111.1 no
C142 . C141 . H1412 . 112.3 no
H1411 . C141 . H1412 . 109.5 no
C141 . C142 . C143 . 108.7(10) yes
C141 . C142 . H1421 . 112.0 no
C143 . C142 . H1421 . 107.3 no
C141 . C142 . H1422 . 109.0 no
C143 . C142 . H1422 . 110.3 no
H1421 . C142 . H1422 . 109.5 no
C142 . C143 . H1431 . 111.0 no
C142 . C143 . H1432 . 110.2 no
H1431 . C143 . H1432 . 109.5 no
C142 . C143 . H1433 . 107.2 no
H1431 . C143 . H1433 . 109.5 no
H1432 . C143 . H1433 . 109.5 no
C28 . O44 . C45 . 111.5(2) yes
O44 . C45 . C46 . 109.2(3) yes
O44 . C45 . H451 . 108.5 no
C46 . C45 . H451 . 108.3 no
O44 . C45 . H452 . 110.9 no
C46 . C45 . H452 . 110.4 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . C47 . 112.2(3) yes
C45 . C46 . H461 . 109.6 no
C47 . C46 . H461 . 109.2 no
C45 . C46 . H462 . 107.8 no
C47 . C46 . H462 . 108.6 no
H461 . C46 . H462 . 109.5 no
C46 . C47 . H471 . 110.0 no
C46 . C47 . H472 . 108.9 no
H471 . C47 . H472 . 109.5 no
C46 . C47 . H473 . 109.5 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
C28 . O144 . C145 . 107.4(8) yes
O144 . C145 . C146 . 109.5(8) yes
O144 . C145 . H1451 . 114.3 no
C146 . C145 . H1451 . 110.2 no
O144 . C145 . H1452 . 100.6 no
C146 . C145 . H1452 . 112.5 no
H1451 . C145 . H1452 . 109.5 no
C145 . C146 . C147 . 108.0(8) yes
C145 . C146 . H1461 . 112.2 no
C147 . C146 . H1461 . 119.9 no
C145 . C146 . H1462 . 109.2 no
C147 . C146 . H1462 . 96.8 no
H1461 . C146 . H1462 . 109.5 no
C146 . C147 . H1471 . 112.6 no
C146 . C147 . H1472 . 95.9 no
H1471 . C147 . H1472 . 109.5 no
C146 . C147 . H1473 . 118.8 no
H1471 . C147 . H1473 . 109.5 no
H1472 . C147 . H1473 . 109.5 no
C902 . O901 . H9011 . 117.1 no
O901 . C902 . C903 . 111.4(7) yes
O901 . C902 . H9021 . 109.6 no
C903 . C902 . H9021 . 111.0 no
O901 . C902 . H9022 . 108.1 no
C903 . C902 . H9022 . 107.3 no
H9021 . C902 . H9022 . 109.5 no
C902 . C903 . H9031 . 109.4 no
C902 . C903 . H9032 . 107.6 no
H9031 . C903 . H9032 . 109.5 no
C902 . C903 . H9033 . 111.4 no
H9031 . C903 . H9033 . 109.5 no
H9032 . C903 . H9033 . 109.5 no
C905 . O904 . H9041 . 102.4 no
O904 . C905 . C906 . 110.2(9) yes
O904 . C905 . H9051 . 105.3 no
C906 . C905 . H9051 . 103.4 no
O904 . C905 . H9052 . 108.7 no
C906 . C905 . H9052 . 118.9 no
H9051 . C905 . H9052 . 109.5 no
C905 . C906 . H9061 . 105.7 no
C905 . C906 . H9062 . 118.9 no
H9061 . C906 . H9062 . 109.5 no
C905 . C906 . H9063 . 103.4 no
H9061 . C906 . H9063 . 109.5 no
H9062 . C906 . H9063 . 109.5 no
C908 . O907 . H9071 . 98.5 no
O907 . C908 . C909 . 109.4(10) yes
O907 . C908 . H9081 . 102.3 no
C909 . C908 . H9081 . 95.4 no
O907 . C908 . H9082 . 113.7 no
C909 . C908 . H9082 . 123.1 no
H9081 . C908 . H9082 . 109.5 no
C908 . C909 . H9091 . 108.8 no
C908 . C909 . H9092 . 123.0 no
H9091 . C909 . H9092 . 109.5 no
C908 . C909 . H9093 . 95.3 no
H9091 . C909 . H9093 . 109.5 no
H9092 . C909 . H9093 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.519(4) yes
C1 . C24 . 1.394(4) yes
C1 . C25 . 1.395(4) yes
C2 . C3 . 1.514(4) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . C4 . 1.398(4) yes
C3 . C28 . 1.396(4) yes
C4 . C5 . 1.366(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.387(4) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.405(3) yes
C6 . C29 . 1.470(4) yes
C6 . C7 . 1.405(3) yes
C6 . N130 . 1.846(18) yes
C7 . C8 . 1.511(3) yes
C7 . C28 . 1.389(3) yes
C8 . C9 . 1.514(3) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . C10 . 1.396(3) yes
C9 . C27 . 1.399(3) yes
C10 . C11 . 1.379(4) yes
C10 . N30 . 1.446(3) yes
C10 . C11 . 1.379(4) yes
C10 . C129 . 1.235(15) yes
C11 . C12 . 1.383(4) yes
C11 . H111 . 0.950 no
C12 . C13 . 1.400(4) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.514(4) yes
C13 . C27 . 1.401(4) yes
C14 . C15 . 1.532(4) yes
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . C16 . 1.400(4) yes
C15 . C26 . 1.391(4) yes
C16 . C17 . 1.376(4) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.374(4) yes
C17 . H171 . 0.950 no
C18 . C19 . 1.397(3) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.516(4) yes
C19 . C26 . 1.397(4) yes
C20 . C21 . 1.509(4) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.393(4) yes
C21 . C25 . 1.393(4) yes
C22 . C23 . 1.378(4) yes
C22 . H221 . 0.950 no
C23 . C24 . 1.377(5) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.950 no
C25 . O32 . 1.383(3) yes
C26 . O36 . 1.391(3) yes
C27 . O40 . 1.381(3) yes
C28 . O44 . 1.385(3) yes
C28 . O144 . 1.389(5) yes
C29 . N30 . 1.343(3) yes
C29 . O31 . 1.243(3) yes
N30 . H301 . 0.882(17) no
C129 . N130 . 1.340(5) yes
C129 . O131 . 1.242(5) yes
N130 . H1301 . 0.950 no
O32 . C33 . 1.439(3) yes
C33 . C34 . 1.501(4) yes
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C34 . C35 . 1.524(4) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
O36 . C37 . 1.420(3) yes
C37 . C38 . 1.509(4) yes
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C38 . C39 . 1.508(5) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
O40 . C41 . 1.451(3) yes
O40 . C141 . 1.435(5) yes
C41 . C42 . 1.501(3) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . C43 . 1.528(4) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C141 . C142 . 1.499(5) yes
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C142 . C143 . 1.539(5) yes
C142 . H1421 . 0.950 no
C142 . H1422 . 0.950 no
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C143 . H1433 . 0.950 no
O44 . C45 . 1.448(3) yes
C45 . C46 . 1.500(3) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . C47 . 1.530(4) yes
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
O144 . C145 . 1.439(5) yes
C145 . C146 . 1.499(5) yes
C145 . H1451 . 0.950 no
C145 . H1452 . 0.950 no
C146 . C147 . 1.539(5) yes
C146 . H1461 . 0.950 no
C146 . H1462 . 0.950 no
C147 . H1471 . 0.950 no
C147 . H1472 . 0.950 no
C147 . H1473 . 0.950 no
O901 . C902 . 1.396(5) yes
O901 . H9011 . 0.820 no
C902 . C903 . 1.492(5) yes
C902 . H9021 . 0.950 no
C902 . H9022 . 0.950 no
C903 . H9031 . 0.950 no
C903 . H9032 . 0.950 no
C903 . H9033 . 0.950 no
O904 . C905 . 1.393(5) yes
O904 . H9041 . 0.820 no
C905 . C906 . 1.499(5) yes
C905 . H9051 . 0.950 no
C905 . H9052 . 0.950 no
C906 . H9061 . 0.950 no
C906 . H9062 . 0.950 no
C906 . H9063 . 0.950 no
O907 . C908 . 1.390(5) yes
O907 . H9071 . 0.820 no
C908 . C909 . 1.498(5) yes
C908 . H9081 . 0.950 no
C908 . H9082 . 0.950 no
C909 . H9091 . 0.950 no
C909 . H9092 . 0.950 no
C909 . H9093 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C11 . H111 . O907 . 167 0.95 2.50 3.436(12) yes
C14 . H142 . C141 . 131 0.95 2.40 3.110(12) yes
C34 . H341 . O144 . 131 0.95 2.41 3.114(12) yes
C34 . H342 . O36 . 155 0.95 2.52 3.408(3) yes
N30 . H301 . O31 2_766 175(3) 0.882 1.979 2.858(12) yes
N130 . H1301 . O131 2_766 142 0.95 2.01 2.822(12) yes
O901 . H9011 . O31 . 177 0.82 1.89 2.707(12) yes
O901 . H9011 . O131 2_766 143 0.82 2.46 3.153(12) yes
O904 . H9011 . O31 . 170 1.03 1.89 2.903(12) yes
O904 . H9011 . O131 2_766 144 1.03 2.46 3.348(12) yes
O904 . H9041 . O31 . 179 0.82 2.08 2.903(12) yes
O907 . H9071 . O31 2_766 145 0.82 2.22 2.925(12) yes
O907 . H9071 . O131 . 176 0.82 2.40 3.223(12) yes
