#------------------------------------------------------------------------------
#$Date: 2021-11-16 02:13:25 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708837.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_7708837
loop_
_publ_author_name
'Fazekas, Eszter'
'Jenkins, David T.'
'Forbes, Andrew A.'
'Gallagher, Brendan'
'Rosair, Georgina'
'McIntosh, Ruaraidh D.'
_publ_section_title
;
 Amino acid-derived bisphenolate palladium complexes as C-C coupling
 catalysts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03068J
_journal_year                    2021
_chemical_formula_moiety         'C34 H53 N O4'
_chemical_formula_sum            'C34.5 H54 Cl N O4'
_chemical_formula_weight         582.23
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-03 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8657(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4965(2)
_cell_length_b                   19.9546(3)
_cell_length_c                   12.0794(2)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.136
_cell_measurement_theta_min      3.844
_cell_volume                     3392.41(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46320
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.179
_diffrn_reflns_theta_min         3.140
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.8740.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0415
_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)+(0.0442P)²+1.3439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5659
_reflns_number_total             6446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03068j2.cif
_cod_data_source_block           cu_8v00516_0ma_a
_cod_original_formula_sum        'C34.50 H54 Cl N O4'
_cod_database_code               7708837
_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   0.928
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(2)
 Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(2)
 Fixed Sof: H3AA(0.5) H3AB(0.5) H3BC(0.5) H3BD(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3AA,H3AB), C3(H3BC,H3BD), C5(H5A,H5B), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C24(H24), C26(H26)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C17A(H17D,H17E,
 H17F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C28A(H28D,H28E,H28F),
 C29A(H29D,H29E,H29F), C30A(H30D,H30E,H30F)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_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
O1 O 0.52812(6) 0.36565(4) 0.31199(8) 0.02444(19) Uani 1 1 d . . . . .
H1 H 0.573628 0.364353 0.370019 0.037 Uiso 1 1 calc R U . . .
O2 O 0.71357(7) 0.36422(5) 0.22463(9) 0.0312(2) Uani 1 1 d . . . . .
H2 H 0.691480 0.347896 0.276982 0.047 Uiso 1 1 calc R U . . .
O3 O 0.67360(7) 0.40880(5) 0.49694(8) 0.0343(2) Uani 1 1 d . . . . .
O4 O 0.80264(9) 0.40081(7) 0.64090(10) 0.0613(4) Uani 1 1 d . . . . .
N1 N 0.71069(7) 0.28718(5) 0.40894(8) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.77850(9) 0.31388(7) 0.50830(11) 0.0274(3) Uani 1 1 d . . . . .
H1A H 0.840541 0.321017 0.489358 0.033 Uiso 1 1 calc R U . . .
H1B H 0.787810 0.281044 0.571452 0.033 Uiso 1 1 calc R U . . .
C2 C 0.74387(9) 0.37918(7) 0.54610(11) 0.0297(3) Uani 1 1 d . . . . .
C3 C 0.77968(17) 0.46590(12) 0.68449(19) 0.0809(9) Uani 1 1 d . . . . .
H3AA H 0.710932 0.475156 0.656493 0.097 Uiso 0.5 1 calc R U P A 1
H3AB H 0.794901 0.464964 0.768865 0.097 Uiso 0.5 1 calc R U P A 1
H3BC H 0.732876 0.459468 0.731281 0.097 Uiso 0.5 1 calc R U P B 2
H3BD H 0.750841 0.495585 0.619771 0.097 Uiso 0.5 1 calc R U P B 2
C4 C 0.8308(4) 0.5148(2) 0.6486(7) 0.119(3) Uani 0.5 1 d . . P C 1
H4A H 0.898254 0.502681 0.668451 0.178 Uiso 0.5 1 calc R U P C 1
H4B H 0.821934 0.557202 0.685657 0.178 Uiso 0.5 1 calc R U P C 1
H4C H 0.809032 0.519825 0.565698 0.178 Uiso 0.5 1 calc R U P C 1
C4A C 0.8663(3) 0.4976(3) 0.7542(5) 0.0807(16) Uani 0.5 1 d . . P C 2
H4AA H 0.897635 0.466559 0.814470 0.121 Uiso 0.5 1 calc R U P C 2
H4AB H 0.849059 0.538722 0.788764 0.121 Uiso 0.5 1 calc R U P C 2
H4AC H 0.909610 0.508452 0.705807 0.121 Uiso 0.5 1 calc R U P C 2
C5 C 0.62749(9) 0.25550(6) 0.43974(11) 0.0239(3) Uani 1 1 d . . . . .
H5A H 0.605377 0.284276 0.494980 0.029 Uiso 1 1 calc R U . . .
H5B H 0.646284 0.211585 0.476363 0.029 Uiso 1 1 calc R U . . .
C6 C 0.54811(8) 0.24584(6) 0.33493(10) 0.0219(2) Uani 1 1 d . . . . .
C7 C 0.50406(8) 0.30169(6) 0.27456(10) 0.0213(2) Uani 1 1 d . . . . .
C8 C 0.43399(8) 0.29392(6) 0.17250(11) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.40932(9) 0.22861(6) 0.13637(11) 0.0255(3) Uani 1 1 d . . . . .
H9 H 0.361873 0.222562 0.067687 0.031 Uiso 1 1 calc R U . . .
C10 C 0.45027(9) 0.17137(6) 0.19525(11) 0.0246(3) Uani 1 1 d . . . . .
C11 C 0.52042(9) 0.18167(6) 0.29437(11) 0.0238(3) Uani 1 1 d . . . . .
H11 H 0.550442 0.143935 0.335794 0.029 Uiso 1 1 calc R U . . .
C12 C 0.38698(9) 0.35516(6) 0.10406(11) 0.0270(3) Uani 1 1 d . . . . .
C13 C 0.33489(10) 0.39668(7) 0.17780(13) 0.0342(3) Uani 1 1 d . . . . .
H13A H 0.287916 0.368426 0.201804 0.051 Uiso 1 1 calc R U . . .
H13B H 0.302671 0.434626 0.133265 0.051 Uiso 1 1 calc R U . . .
H13C H 0.380951 0.413415 0.245254 0.051 Uiso 1 1 calc R U . . .
C14 C 0.31457(11) 0.33432(8) -0.00484(14) 0.0428(4) Uani 1 1 d . . . . .
H14A H 0.346334 0.307557 -0.052774 0.064 Uiso 1 1 calc R U . . .
H14B H 0.286834 0.374439 -0.046669 0.064 Uiso 1 1 calc R U . . .
H14C H 0.264197 0.307637 0.015220 0.064 Uiso 1 1 calc R U . . .
C15 C 0.46227(10) 0.39849(7) 0.06724(11) 0.0288(3) Uani 1 1 d . . . . .
H15A H 0.509295 0.413802 0.134984 0.043 Uiso 1 1 calc R U . . .
H15B H 0.431460 0.437375 0.024217 0.043 Uiso 1 1 calc R U . . .
H15C H 0.493991 0.371873 0.019063 0.043 Uiso 1 1 calc R U . . .
C16 C 0.41679(10) 0.10127(6) 0.15045(12) 0.0289(3) Uani 1 1 d . . . . .
C17 C 0.30764(18) 0.09505(11) 0.1422(3) 0.0434(7) Uani 0.804(6) 1 d . . P D 1
H17A H 0.286094 0.049873 0.116483 0.065 Uiso 0.804(6) 1 calc R U P D 1
H17B H 0.273210 0.128092 0.087669 0.065 Uiso 0.804(6) 1 calc R U P D 1
H17C H 0.295330 0.103298 0.217360 0.065 Uiso 0.804(6) 1 calc R U P D 1
C18 C 0.43220(19) 0.09101(13) 0.0320(2) 0.0342(6) Uani 0.804(6) 1 d . . P D 1
H18A H 0.407860 0.046910 0.003291 0.051 Uiso 0.804(6) 1 calc R U P D 1
H18B H 0.500269 0.093540 0.034976 0.051 Uiso 0.804(6) 1 calc R U P D 1
H18C H 0.398444 0.125948 -0.019021 0.051 Uiso 0.804(6) 1 calc R U P D 1
C19 C 0.4656(2) 0.04550(9) 0.22779(19) 0.0450(7) Uani 0.804(6) 1 d . . P D 1
H19A H 0.452168 0.050288 0.303125 0.067 Uiso 0.804(6) 1 calc R U P D 1
H19B H 0.534368 0.048058 0.235300 0.067 Uiso 0.804(6) 1 calc R U P D 1
H19C H 0.441950 0.002081 0.194980 0.067 Uiso 0.804(6) 1 calc R U P D 1
C20 C 0.75752(9) 0.24030(6) 0.34490(11) 0.0233(3) Uani 1 1 d . . . . .
H20A H 0.708278 0.216615 0.287210 0.028 Uiso 1 1 calc R U . . .
H20B H 0.793096 0.206334 0.398140 0.028 Uiso 1 1 calc R U . . .
C21 C 0.82495(8) 0.27511(6) 0.28586(10) 0.0218(2) Uani 1 1 d . . . . .
C22 C 0.79873(9) 0.33477(6) 0.22568(11) 0.0240(3) Uani 1 1 d . . . . .
C23 C 0.85855(10) 0.36518(6) 0.16429(13) 0.0302(3) Uani 1 1 d . . . . .
C24 C 0.94370(10) 0.33236(7) 0.16531(12) 0.0307(3) Uani 1 1 d . . . . .
H24 H 0.984858 0.351867 0.123789 0.037 Uiso 1 1 calc R U . . .
C25 C 0.97226(9) 0.27232(7) 0.22389(11) 0.0267(3) Uani 1 1 d . . . . .
C26 C 0.91163(9) 0.24519(6) 0.28521(10) 0.0239(3) Uani 1 1 d . . . . .
H26 H 0.929667 0.205266 0.327739 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8261(4) 0.4327(2) 0.0928(5) 0.0207(9) Uani 0.652(14) 1 d . . P E 1
C28 C 0.8222(4) 0.4871(2) 0.1809(4) 0.0382(9) Uani 0.652(14) 1 d . . P E 1
H28A H 0.803829 0.529825 0.141882 0.057 Uiso 0.652(14) 1 calc R U P E 1
H28B H 0.884843 0.491674 0.233521 0.057 Uiso 0.652(14) 1 calc R U P E 1
H28C H 0.775331 0.474594 0.223826 0.057 Uiso 0.652(14) 1 calc R U P E 1
C29 C 0.7291(4) 0.4271(3) 0.0072(5) 0.0255(8) Uani 0.652(14) 1 d . . P E 1
H29A H 0.711644 0.470774 -0.029075 0.038 Uiso 0.652(14) 1 calc R U P E 1
H29B H 0.680923 0.413290 0.047257 0.038 Uiso 0.652(14) 1 calc R U P E 1
H29C H 0.732817 0.393857 -0.051246 0.038 Uiso 0.652(14) 1 calc R U P E 1
C30 C 0.8990(3) 0.45290(15) 0.0257(5) 0.0326(9) Uani 0.652(14) 1 d . . P E 1
H30A H 0.902234 0.418089 -0.030498 0.049 Uiso 0.652(14) 1 calc R U P E 1
H30B H 0.961535 0.458124 0.078232 0.049 Uiso 0.652(14) 1 calc R U P E 1
H30C H 0.879776 0.495435 -0.013682 0.049 Uiso 0.652(14) 1 calc R U P E 1
C31 C 1.06796(10) 0.24024(8) 0.22144(12) 0.0348(3) Uani 1 1 d . . . . .
C32 C 1.14809(10) 0.28347(9) 0.29291(17) 0.0496(4) Uani 1 1 d . . . . .
H32A H 1.143174 0.329148 0.262246 0.074 Uiso 1 1 calc R U . . .
H32B H 1.209693 0.264310 0.289934 0.074 Uiso 1 1 calc R U . . .
H32C H 1.142534 0.284546 0.372166 0.074 Uiso 1 1 calc R U . . .
C33 C 1.07836(15) 0.23618(13) 0.09825(15) 0.0709(7) Uani 1 1 d . . . . .
H33A H 1.024496 0.211383 0.051702 0.106 Uiso 1 1 calc R U . . .
H33B H 1.137671 0.213023 0.096770 0.106 Uiso 1 1 calc R U . . .
H33C H 1.079573 0.281546 0.067549 0.106 Uiso 1 1 calc R U . . .
C34 C 1.07760(10) 0.16945(8) 0.27096(14) 0.0405(4) Uani 1 1 d . . . . .
H34A H 1.076385 0.171285 0.351672 0.061 Uiso 1 1 calc R U . . .
H34B H 1.137866 0.149874 0.263667 0.061 Uiso 1 1 calc R U . . .
H34C H 1.024750 0.141772 0.229324 0.061 Uiso 1 1 calc R U . . .
C17A C 0.3815(15) 0.1016(6) 0.0201(12) 0.069(4) Uani 0.196(6) 1 d . . P D 2
H17D H 0.371081 0.055402 -0.007619 0.103 Uiso 0.196(6) 1 calc R U P D 2
H17E H 0.429142 0.122978 -0.013591 0.103 Uiso 0.196(6) 1 calc R U P D 2
H17F H 0.321680 0.126591 -0.001605 0.103 Uiso 0.196(6) 1 calc R U P D 2
C18A C 0.5134(8) 0.0548(5) 0.1698(15) 0.076(5) Uani 0.196(6) 1 d . . P D 2
H18D H 0.542245 0.050580 0.251666 0.114 Uiso 0.196(6) 1 calc R U P D 2
H18E H 0.558785 0.075890 0.132195 0.114 Uiso 0.196(6) 1 calc R U P D 2
H18F H 0.496653 0.010165 0.137198 0.114 Uiso 0.196(6) 1 calc R U P D 2
C19A C 0.3548(12) 0.0758(6) 0.2104(13) 0.067(5) Uani 0.196(6) 1 d . . P D 2
H19D H 0.323761 0.035738 0.171704 0.101 Uiso 0.196(6) 1 calc R U P D 2
H19E H 0.306639 0.109639 0.214218 0.101 Uiso 0.196(6) 1 calc R U P D 2
H19F H 0.389995 0.064075 0.287734 0.101 Uiso 0.196(6) 1 calc R U P D 2
C27A C 0.8479(9) 0.4336(6) 0.1325(11) 0.035(2) Uani 0.348(14) 1 d . . P E 2
C28A C 0.8406(9) 0.4841(5) 0.2288(14) 0.054(3) Uani 0.348(14) 1 d . . P E 2
H28D H 0.830955 0.529449 0.197108 0.082 Uiso 0.348(14) 1 calc R U P E 2
H28E H 0.899354 0.482686 0.289122 0.082 Uiso 0.348(14) 1 calc R U P E 2
H28F H 0.786760 0.471742 0.260642 0.082 Uiso 0.348(14) 1 calc R U P E 2
C29A C 0.7579(9) 0.4349(7) 0.0372(12) 0.041(3) Uani 0.348(14) 1 d . . P E 2
H29D H 0.703954 0.420397 0.067039 0.061 Uiso 0.348(14) 1 calc R U P E 2
H29E H 0.765157 0.404513 -0.023888 0.061 Uiso 0.348(14) 1 calc R U P E 2
H29F H 0.746650 0.480524 0.007125 0.061 Uiso 0.348(14) 1 calc R U P E 2
C30A C 0.9302(8) 0.4617(3) 0.0837(13) 0.047(2) Uani 0.348(14) 1 d . . P E 2
H30D H 0.913691 0.506810 0.053151 0.070 Uiso 0.348(14) 1 calc R U P E 2
H30E H 0.940138 0.432299 0.022653 0.070 Uiso 0.348(14) 1 calc R U P E 2
H30F H 0.988576 0.463773 0.144582 0.070 Uiso 0.348(14) 1 calc R U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C7 O1 H1 109.5 . . ?
C22 O2 H2 109.5 . . ?
C2 O4 C3 116.33(12) . . ?
C1 N1 C5 112.14(10) . . ?
C1 N1 C20 111.00(9) . . ?
C20 N1 C5 111.35(10) . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 110.97(10) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
O3 C2 O4 124.00(13) . . ?
O3 C2 C1 125.40(12) . . ?
O4 C2 C1 110.59(11) . . ?
O4 C3 H3AA 109.8 . . ?
O4 C3 H3AB 109.8 . . ?
O4 C3 H3BC 109.6 . . ?
O4 C3 H3BD 109.6 . . ?
O4 C3 C4A 110.4(2) . . ?
H3AA C3 H3AB 108.2 . . ?
H3BC C3 H3BD 108.1 . . ?
C4 C3 O4 109.5(3) . . ?
C4 C3 H3AA 109.8 . . ?
C4 C3 H3AB 109.8 . . ?
C4A C3 H3BC 109.6 . . ?
C4A C3 H3BD 109.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C3 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N1 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
N1 C5 C6 110.28(10) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C7 C6 C5 119.85(11) . . ?
C11 C6 C5 120.70(11) . . ?
C11 C6 C7 119.40(11) . . ?
O1 C7 C6 121.42(11) . . ?
O1 C7 C8 117.72(10) . . ?
C6 C7 C8 120.86(11) . . ?
C7 C8 C12 121.14(11) . . ?
C9 C8 C7 117.07(11) . . ?
C9 C8 C12 121.78(11) . . ?
C8 C9 H9 118.0 . . ?
C8 C9 C10 123.92(12) . . ?
C10 C9 H9 118.0 . . ?
C9 C10 C16 120.28(12) . . ?
C11 C10 C9 116.82(11) . . ?
C11 C10 C16 122.89(11) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 C6 121.91(11) . . ?
C10 C11 H11 119.0 . . ?
C8 C12 C13 109.37(11) . . ?
C14 C12 C8 111.70(11) . . ?
C14 C12 C13 108.23(12) . . ?
C14 C12 C15 106.97(12) . . ?
C15 C12 C8 110.34(10) . . ?
C15 C12 C13 110.17(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 C17 108.88(12) . . ?
C10 C16 C18A 106.1(3) . . ?
C18 C16 C10 110.51(13) . . ?
C18 C16 C17 107.75(16) . . ?
C18 C16 C19 109.30(15) . . ?
C19 C16 C10 112.97(13) . . ?
C19 C16 C17 107.25(16) . . ?
C17A C16 C10 110.9(5) . . ?
C17A C16 C18A 102.2(8) . . ?
C19A C16 C10 109.9(4) . . ?
C19A C16 C17A 116.2(8) . . ?
C19A C16 C18A 110.9(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.0 . . ?
N1 C20 H20B 109.0 . . ?
N1 C20 C21 112.73(10) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C22 C21 C20 120.71(11) . . ?
C26 C21 C20 119.50(11) . . ?
C26 C21 C22 119.66(11) . . ?
O2 C22 C21 120.25(11) . . ?
O2 C22 C23 118.69(11) . . ?
C21 C22 C23 121.06(11) . . ?
C22 C23 C27 120.5(2) . . ?
C22 C23 C27A 121.2(5) . . ?
C24 C23 C22 116.68(12) . . ?
C24 C23 C27 122.8(2) . . ?
C24 C23 C27A 119.6(5) . . ?
C23 C24 H24 118.0 . . ?
C23 C24 C25 124.00(12) . . ?
C25 C24 H24 118.0 . . ?
C24 C25 C31 120.37(12) . . ?
C26 C25 C24 117.02(11) . . ?
C26 C25 C31 122.60(12) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.56(12) . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C23 106.0(3) . . ?
C28 C27 C29 109.7(4) . . ?
C29 C27 C23 113.8(4) . . ?
C30 C27 C23 110.8(3) . . ?
C30 C27 C28 109.1(4) . . ?
C30 C27 C29 107.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C32 108.68(13) . . ?
C33 C31 C25 109.90(12) . . ?
C33 C31 C32 109.77(15) . . ?
C34 C31 C25 112.12(12) . . ?
C34 C31 C32 108.27(12) . . ?
C34 C31 C33 108.07(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16 C18A H18D 109.5 . . ?
C16 C18A H18E 109.5 . . ?
C16 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16 C19A H19D 109.5 . . ?
C16 C19A H19E 109.5 . . ?
C16 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C23 C27A C28A 116.2(7) . . ?
C23 C27A C29A 103.8(8) . . ?
C23 C27A C30A 114.0(8) . . ?
C29A C27A C28A 110.8(9) . . ?
C29A C27A C30A 107.7(7) . . ?
C30A C27A C28A 104.2(8) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
O1 H1 0.8400 . ?
O1 C7 1.3711(15) . ?
O2 H2 0.8400 . ?
O2 C22 1.3646(15) . ?
O3 C2 1.2040(16) . ?
O4 C2 1.3251(17) . ?
O4 C3 1.469(2) . ?
N1 C1 1.4579(16) . ?
N1 C5 1.4859(15) . ?
N1 C20 1.4784(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5061(18) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C4 1.358(7) . ?
C3 C4A 1.476(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5053(17) . ?
C6 C7 1.3994(17) . ?
C6 C11 1.3951(18) . ?
C7 C8 1.4054(18) . ?
C8 C9 1.3935(18) . ?
C8 C12 1.5400(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.4001(18) . ?
C10 C11 1.3879(19) . ?
C10 C16 1.5360(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.5402(19) . ?
C12 C14 1.5308(19) . ?
C12 C15 1.5392(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.566(3) . ?
C16 C18 1.514(3) . ?
C16 C19 1.515(2) . ?
C16 C17A 1.534(14) . ?
C16 C18A 1.650(10) . ?
C16 C19A 1.378(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.5102(17) . ?
C21 C22 1.3992(18) . ?
C21 C26 1.3929(17) . ?
C22 C23 1.4065(18) . ?
C23 C24 1.3947(19) . ?
C23 C27 1.608(5) . ?
C23 C27A 1.417(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(2) . ?
C25 C26 1.3879(18) . ?
C25 C31 1.5346(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.532(6) . ?
C27 C29 1.538(4) . ?
C27 C30 1.531(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.536(2) . ?
C31 C33 1.533(2) . ?
C31 C34 1.527(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C27A C28A 1.561(13) . ?
C27A C29A 1.519(10) . ?
C27A C30A 1.556(13) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 C9 -179.11(10) . . . . ?
O1 C7 C8 C12 0.95(17) . . . . ?
O2 C22 C23 C24 -178.34(12) . . . . ?
O2 C22 C23 C27 -1.0(3) . . . . ?
O2 C22 C23 C27A 19.9(7) . . . . ?
N1 C1 C2 O3 -5.4(2) . . . . ?
N1 C1 C2 O4 175.74(12) . . . . ?
N1 C5 C6 C7 -64.88(14) . . . . ?
N1 C5 C6 C11 112.45(12) . . . . ?
N1 C20 C21 C22 -44.51(15) . . . . ?
N1 C20 C21 C26 139.65(11) . . . . ?
C1 N1 C5 C6 164.53(10) . . . . ?
C1 N1 C20 C21 -69.40(13) . . . . ?
C2 O4 C3 C4 -96.6(3) . . . . ?
C2 O4 C3 C4A -154.9(3) . . . . ?
C3 O4 C2 O3 -1.6(3) . . . . ?
C3 O4 C2 C1 177.23(18) . . . . ?
C5 N1 C1 C2 -77.15(13) . . . . ?
C5 N1 C20 C21 164.89(10) . . . . ?
C5 C6 C7 O1 -3.48(17) . . . . ?
C5 C6 C7 C8 175.92(10) . . . . ?
C5 C6 C11 C10 -177.19(11) . . . . ?
C6 C7 C8 C9 1.47(17) . . . . ?
C6 C7 C8 C12 -178.48(11) . . . . ?
C7 C6 C11 C10 0.16(18) . . . . ?
C7 C8 C9 C10 -0.25(19) . . . . ?
C7 C8 C12 C13 -61.38(15) . . . . ?
C7 C8 C12 C14 178.82(12) . . . . ?
C7 C8 C12 C15 59.96(15) . . . . ?
C8 C9 C10 C11 -0.97(19) . . . . ?
C8 C9 C10 C16 178.49(12) . . . . ?
C9 C8 C12 C13 118.68(13) . . . . ?
C9 C8 C12 C14 -1.12(18) . . . . ?
C9 C8 C12 C15 -119.98(13) . . . . ?
C9 C10 C11 C6 1.01(18) . . . . ?
C9 C10 C16 C17 -58.28(19) . . . . ?
C9 C10 C16 C18 59.88(19) . . . . ?
C9 C10 C16 C19 -177.31(16) . . . . ?
C9 C10 C16 C17A 29.6(9) . . . . ?
C9 C10 C16 C18A 139.8(7) . . . . ?
C9 C10 C16 C19A -100.3(9) . . . . ?
C11 C6 C7 O1 179.16(10) . . . . ?
C11 C6 C7 C8 -1.45(17) . . . . ?
C11 C10 C16 C17 121.14(18) . . . . ?
C11 C10 C16 C18 -120.70(17) . . . . ?
C11 C10 C16 C19 2.1(2) . . . . ?
C11 C10 C16 C17A -151.0(9) . . . . ?
C11 C10 C16 C18A -40.8(7) . . . . ?
C11 C10 C16 C19A 79.2(9) . . . . ?
C12 C8 C9 C10 179.70(12) . . . . ?
C16 C10 C11 C6 -178.43(11) . . . . ?
C20 N1 C1 C2 157.59(10) . . . . ?
C20 N1 C5 C6 -70.41(12) . . . . ?
C20 C21 C22 O2 3.48(18) . . . . ?
C20 C21 C22 C23 -175.81(12) . . . . ?
C20 C21 C26 C25 174.38(11) . . . . ?
C21 C22 C23 C24 0.97(19) . . . . ?
C21 C22 C23 C27 178.3(2) . . . . ?
C21 C22 C23 C27A -160.8(7) . . . . ?
C22 C21 C26 C25 -1.50(18) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C22 C23 C27 C28 66.5(4) . . . . ?
C22 C23 C27 C29 -54.2(5) . . . . ?
C22 C23 C27 C30 -175.3(2) . . . . ?
C22 C23 C27A C28A 48.9(10) . . . . ?
C22 C23 C27A C29A -73.0(9) . . . . ?
C22 C23 C27A C30A 170.1(5) . . . . ?
C23 C24 C25 C26 -0.8(2) . . . . ?
C23 C24 C25 C31 -179.20(13) . . . . ?
C24 C23 C27 C28 -116.3(3) . . . . ?
C24 C23 C27 C29 123.0(4) . . . . ?
C24 C23 C27 C30 1.9(4) . . . . ?
C24 C23 C27A C28A -112.3(8) . . . . ?
C24 C23 C27A C29A 125.8(7) . . . . ?
C24 C23 C27A C30A 8.9(8) . . . . ?
C24 C25 C26 C21 1.87(18) . . . . ?
C24 C25 C31 C32 71.00(16) . . . . ?
C24 C25 C31 C33 -49.1(2) . . . . ?
C24 C25 C31 C34 -169.35(13) . . . . ?
C26 C21 C22 O2 179.31(11) . . . . ?
C26 C21 C22 C23 0.01(18) . . . . ?
C26 C25 C31 C32 -107.28(15) . . . . ?
C26 C25 C31 C33 132.59(17) . . . . ?
C26 C25 C31 C34 12.37(19) . . . . ?
C27 C23 C24 C25 -177.9(2) . . . . ?
C31 C25 C26 C21 -179.80(12) . . . . ?
C27A C23 C24 C25 161.5(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 108.5 28.8 '0.5 CH2Cl2'
2 0.000 0.500 0.500 108.5 28.8 '0.5 CH2Cl2'
3 0.130 0.110 0.540 9.0 0.0 ?
4 0.130 0.390 0.040 9.0 0.0 ?
5 0.870 0.610 0.960 9.0 0.0 ?
6 0.870 0.890 0.460 9.0 0.0 ?
