#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:51:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/64/7156459.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_7156459
loop_
_publ_author_name
'Liu, Qiuhua'
'Zhang, Jinjin'
'Tang, Min'
'Yang, Yan'
'Zhang, Jian'
'Zhou, Zaichun'
_publ_section_title
;
 Geometric deconstruction of core and electron activation of a π-system
 in a series of deformed porphyrins: mimics of heme.
;
_journal_issue                   41
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7725
_journal_page_last               7736
_journal_paper_doi               10.1039/c8ob01959b
_journal_volume                  16
_journal_year                    2018
_chemical_formula_moiety         'C71 H78 Cl3 N4 O4'
_chemical_formula_sum            'C71 H78 Cl3 N4 O4'
_chemical_formula_weight         1157.72
_chemical_name_systematic        oDL5tTtPP
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-09-20 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.439(4)
_cell_angle_beta                 104.380(4)
_cell_angle_gamma                95.483(4)
_cell_formula_units_Z            2
_cell_length_a                   14.0704(7)
_cell_length_b                   15.4579(8)
_cell_length_c                   16.7918(7)
_cell_measurement_reflns_used    4706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.0390
_cell_measurement_theta_min      3.7630
_cell_volume                     3502.2(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22549
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.250
_diffrn_reflns_theta_max         67.250
_diffrn_reflns_theta_min         3.762
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1230
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform, methanol'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
;
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12487
_refine_ls_number_restraints     2297
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1484P)²+0.4787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8001
_reflns_number_total             12487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ob01959b2.cif
_cod_data_source_block           oDL5TtPP
_cod_depositor_comments
'Adding full bibliography for 7156452--7156463.cif.'
_cod_database_code               7156459
_shelx_shelxl_version_number     2016/6
_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   0.886
_shelx_estimated_absorpt_t_max   0.900
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl 0.55416(12) 0.66986(14) 0.81842(17) 0.0927(9) Uani 0.714(3) 1 d D U P A
1
Cl2 Cl 0.35143(15) 0.60575(14) 0.8004(2) 0.0972(9) Uani 0.714(3) 1 d D U P A 1
Cl3 Cl 0.4059(2) 0.78486(15) 0.7914(3) 0.1540(19) Uani 0.714(3) 1 d D U P A 1
C71 C 0.4339(4) 0.6788(4) 0.7696(5) 0.083(2) Uani 0.714(3) 1 d D U P A 1
H71 H 0.428013 0.670650 0.710087 0.099 Uiso 0.714(3) 1 d R U P A 1
Cl1' Cl 0.4650(7) 0.6686(6) 0.5990(3) 0.134(3) Uani 0.286(3) 1 d D U P A 2
Cl2' Cl 0.3839(6) 0.6159(4) 0.7116(6) 0.135(3) Uani 0.286(3) 1 d D U P A 2
Cl3' Cl 0.4881(10) 0.7932(6) 0.7460(7) 0.198(5) Uani 0.286(3) 1 d D U P A 2
C71' C 0.4872(11) 0.6858(7) 0.7056(7) 0.109(5) Uani 0.286(3) 1 d D U P A 2
H71' H 0.548781 0.663675 0.732833 0.131 Uiso 0.286(3) 1 d R U P A 2
N1 N 1.0270(2) 0.96466(17) 0.38706(17) 0.0273(6) Uani 1 1 d . U . . .
H1 H 1.016223 0.979591 0.434159 0.033 Uiso 1 1 calc R U . . .
N2 N 0.8733(2) 1.04744(18) 0.44138(17) 0.0300(6) Uani 1 1 d . U . . .
N3 N 0.6467(2) 0.54227(18) 0.55213(17) 0.0285(6) Uani 1 1 d . U . . .
H3A H 0.583957 0.529917 0.532265 0.034 Uiso 1 1 calc R U . . .
N4 N 0.4876(2) 0.45967(18) 0.61188(17) 0.0292(6) Uani 1 1 d . U . . .
O1 O 1.18196(18) 0.72813(15) 0.45790(16) 0.0364(6) Uani 1 1 d . U . . .
O2 O 0.8922(2) 1.18166(17) 0.25283(16) 0.0415(6) Uani 1 1 d . U . . .
O3 O 0.76073(19) 0.65446(17) 0.78564(15) 0.0397(6) Uani 1 1 d . U . . .
O4 O 0.77831(19) 0.76227(16) 0.50505(16) 0.0381(6) Uani 1 1 d . U . . .
C1 C 1.2553(3) 0.7607(2) 0.4240(2) 0.0314(7) Uani 1 1 d . U . . .
C2 C 1.3266(3) 0.7134(2) 0.4038(2) 0.0374(8) Uani 1 1 d . U . . .
H2 H 1.325791 0.654453 0.411476 0.045 Uiso 1 1 calc R U . . .
C3 C 1.3985(3) 0.7542(2) 0.3724(2) 0.0367(8) Uani 1 1 d . U . . .
H3 H 1.446434 0.721861 0.360041 0.044 Uiso 1 1 calc R U . . .
C4 C 1.4025(3) 0.8420(2) 0.3584(2) 0.0354(8) Uani 1 1 d . U . . .
C5 C 1.3293(3) 0.8880(2) 0.3788(2) 0.0311(7) Uani 1 1 d . U . . .
H5 H 1.329495 0.946771 0.370445 0.037 Uiso 1 1 calc R U . . .
C6 C 1.2565(2) 0.8485(2) 0.4110(2) 0.0293(7) Uani 1 1 d . U . . .
C7 C 1.1808(2) 0.8993(2) 0.4357(2) 0.0300(7) Uani 1 1 d . U . . .
C8 C 1.1035(2) 0.9227(2) 0.3739(2) 0.0282(7) Uani 1 1 d . U . . .
C9 C 1.0948(3) 0.9084(2) 0.2862(2) 0.0318(7) Uani 1 1 d . U . . .
H9 H 1.136721 0.880066 0.260895 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0143(3) 0.9442(2) 0.2483(2) 0.0321(7) Uani 1 1 d . U . . .
H10 H 0.990907 0.946401 0.191655 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9709(3) 0.9784(2) 0.3116(2) 0.0299(7) Uani 1 1 d . U . . .
C12 C 0.8825(3) 1.0165(2) 0.2969(2) 0.0306(7) Uani 1 1 d . U . . .
C13 C 0.8375(3) 1.0457(2) 0.3575(2) 0.0308(7) Uani 1 1 d . U . . .
C14 C 0.7443(3) 1.0799(2) 0.3419(2) 0.0335(7) Uani 1 1 d . U . . .
H14 H 0.702924 1.084547 0.290198 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7268(3) 1.1041(2) 0.4158(2) 0.0310(7) Uani 1 1 d . U . . .
H15 H 0.672086 1.129416 0.423805 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8077(2) 1.0839(2) 0.4793(2) 0.0290(7) Uani 1 1 d . U . . .
C17 C 0.8342(3) 1.0339(2) 0.2112(2) 0.0350(8) Uani 1 1 d . U . . .
C18 C 0.8386(3) 1.1212(3) 0.1915(2) 0.0389(8) Uani 1 1 d . U . . .
C19 C 0.7898(3) 1.1386(3) 0.1135(2) 0.0475(10) Uani 1 1 d . U . . .
H19 H 0.793033 1.195661 0.099518 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7350(4) 1.0705(3) 0.0550(2) 0.0561(11) Uani 1 1 d . U . . .
H20 H 0.701983 1.083731 0.002997 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7288(3) 0.9850(3) 0.0721(3) 0.0533(11) Uani 1 1 d . U . . .
C22 C 0.7799(3) 0.9686(3) 0.1518(2) 0.0401(8) Uani 1 1 d . U . . .
H22 H 0.777048 0.911293 0.165196 0.048 Uiso 1 1 calc R U . . .
C23 C 0.8899(3) 1.2729(3) 0.2425(2) 0.0442(9) Uani 1 1 d . U . . .
H23A H 0.822879 1.284235 0.217875 0.053 Uiso 1 1 calc R U . . .
H23B H 0.930927 1.290359 0.206410 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9283(3) 1.3233(3) 0.3264(3) 0.0420(9) Uani 1 1 d . U . . .
H24 H 0.987622 1.360014 0.341850 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8615(3) 1.3088(3) 0.3839(3) 0.0445(9) Uani 1 1 d . U . . .
H25A H 0.861191 1.248762 0.396974 0.053 Uiso 1 1 calc R U . . .
H25B H 0.794622 1.316284 0.354472 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8897(3) 1.3692(2) 0.4654(2) 0.0414(9) Uani 1 1 d . U . . .
H26A H 0.953385 1.357408 0.498165 0.050 Uiso 1 1 calc R U . . .
H26B H 0.896340 1.429479 0.453108 0.050 Uiso 1 1 calc R U . . .
C27 C 0.8156(3) 1.3578(2) 0.5146(3) 0.0408(9) Uani 1 1 d . U . . .
H27A H 0.831535 1.401931 0.561794 0.049 Uiso 1 1 calc R U . . .
H27B H 0.750154 1.363711 0.480933 0.049 Uiso 1 1 calc R U . . .
C28 C 1.4864(3) 0.8866(3) 0.3274(3) 0.0420(9) Uani 1 1 d . U . . .
C29 C 1.5852(3) 0.8800(4) 0.3881(4) 0.0661(14) Uani 1 1 d . U . . .
H29A H 1.586336 0.908780 0.441191 0.099 Uiso 1 1 calc R U . . .
H29B H 1.637730 0.907430 0.368352 0.099 Uiso 1 1 calc R U . . .
H29C H 1.593636 0.819588 0.393178 0.099 Uiso 1 1 calc R U . . .
C30 C 1.4851(4) 0.8390(4) 0.2424(3) 0.0705(14) Uani 1 1 d . U . . .
H30A H 1.537144 0.866629 0.222141 0.106 Uiso 1 1 calc R U . . .
H30B H 1.422601 0.841797 0.204043 0.106 Uiso 1 1 calc R U . . .
H30C H 1.494804 0.778937 0.248492 0.106 Uiso 1 1 calc R U . . .
C31 C 1.4765(3) 0.9825(3) 0.3151(3) 0.0550(11) Uani 1 1 d . U . . .
H31A H 1.482439 1.015055 0.367458 0.083 Uiso 1 1 calc R U . . .
H31B H 1.413122 0.987101 0.278687 0.083 Uiso 1 1 calc R U . . .
H31C H 1.527670 1.005566 0.291246 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6688(4) 0.9099(4) 0.0098(3) 0.0634(13) Uani 1 1 d D U . . .
C33 C 0.667(2) 0.9343(13) -0.0777(9) 0.082(5) Uani 0.46(4) 1 d . U P B 1
H33D H 0.639164 0.884672 -0.117351 0.124 Uiso 0.46(4) 1 calc R U P B 1
H33E H 0.733824 0.951687 -0.080519 0.124 Uiso 0.46(4) 1 calc R U P B 1
H33F H 0.628678 0.981757 -0.089734 0.124 Uiso 0.46(4) 1 calc R U P B 1
C34 C 0.5688(15) 0.8943(18) 0.0297(18) 0.080(5) Uani 0.46(4) 1 d . U P B 1
H34D H 0.556782 0.946156 0.059207 0.120 Uiso 0.46(4) 1 calc R U P B 1
H34E H 0.568959 0.846710 0.063215 0.120 Uiso 0.46(4) 1 calc R U P B 1
H34F H 0.517652 0.880262 -0.020759 0.120 Uiso 0.46(4) 1 calc R U P B 1
C33' C 0.614(2) 0.9360(11) -0.0725(8) 0.094(5) Uani 0.54(4) 1 d D U P B 2
H33A H 0.587679 0.884540 -0.110239 0.141 Uiso 0.54(4) 1 calc R U P B 2
H33B H 0.659179 0.971874 -0.094483 0.141 Uiso 0.54(4) 1 calc R U P B 2
H33C H 0.561500 0.968221 -0.065251 0.141 Uiso 0.54(4) 1 calc R U P B 2
C34' C 0.5864(14) 0.8709(16) 0.0447(14) 0.092(5) Uani 0.54(4) 1 d D U P B 2
H34A H 0.539528 0.912042 0.045200 0.138 Uiso 0.54(4) 1 calc R U P B 2
H34B H 0.613707 0.857584 0.100085 0.138 Uiso 0.54(4) 1 calc R U P B 2
H34C H 0.553793 0.818259 0.010887 0.138 Uiso 0.54(4) 1 calc R U P B 2
C35 C 0.7285(5) 0.8347(4) 0.0057(4) 0.0812(17) Uani 1 1 d . U . . .
H35A H 0.749001 0.815195 0.059571 0.122 Uiso 1 1 calc R U . . .
H35B H 0.785758 0.853346 -0.012815 0.122 Uiso 1 1 calc R U . . .
H35C H 0.688976 0.787580 -0.032304 0.122 Uiso 1 1 calc R U . . .
C36 C 0.7794(3) 0.5801(2) 0.8216(2) 0.0360(8) Uani 1 1 d . U . . .
C37 C 0.8423(3) 0.5765(3) 0.8994(2) 0.0435(9) Uani 1 1 d . U . . .
H37 H 0.876385 0.627891 0.929873 0.052 Uiso 1 1 calc R U . . .
C38 C 0.8549(3) 0.4972(3) 0.9322(2) 0.0429(9) Uani 1 1 d . U . . .
H38 H 0.897165 0.496568 0.984369 0.051 Uiso 1 1 calc R U . . .
C39 C 0.8052(3) 0.4182(3) 0.8882(2) 0.0363(8) Uani 1 1 d . U . . .
C40 C 0.7445(2) 0.4234(2) 0.8111(2) 0.0312(7) Uani 1 1 d . U . . .
H40 H 0.711379 0.371664 0.780659 0.037 Uiso 1 1 calc R U . . .
C41 C 0.7296(2) 0.5007(2) 0.7760(2) 0.0289(7) Uani 1 1 d . U . . .
C42 C 0.6598(2) 0.5013(2) 0.6928(2) 0.0286(7) Uani 1 1 d . U . . .
C43 C 0.6987(2) 0.5321(2) 0.6300(2) 0.0268(7) Uani 1 1 d . U . . .
C44 C 0.8024(2) 0.5568(2) 0.6371(2) 0.0293(7) Uani 1 1 d . U . . .
H44 H 0.854356 0.554555 0.683306 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8099(2) 0.5835(2) 0.5643(2) 0.0272(7) Uani 1 1 d . U . . .
H45 H 0.867956 0.603453 0.551060 0.033 Uiso 1 1 calc R U . . .
C46 C 0.7123(2) 0.5758(2) 0.5110(2) 0.0288(7) Uani 1 1 d . U . . .
C47 C 0.5612(2) 0.4675(2) 0.6838(2) 0.0285(7) Uani 1 1 d . U . . .
C48 C 0.5221(3) 0.4313(2) 0.7473(2) 0.0320(7) Uani 1 1 d . U . . .
H48 H 0.556103 0.430130 0.802187 0.038 Uiso 1 1 calc R U . . .
C49 C 0.4263(3) 0.3991(2) 0.7119(2) 0.0335(8) Uani 1 1 d . U . . .
H49 H 0.383467 0.370044 0.737822 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4029(2) 0.4180(2) 0.6267(2) 0.0297(7) Uani 1 1 d . U . . .
C51 C 0.3107(2) 0.4003(2) 0.5706(2) 0.0287(7) Uani 1 1 d . U . . .
C52 C 0.2293(2) 0.3526(2) 0.5979(2) 0.0302(7) Uani 1 1 d . U . . .
C53 C 0.1968(2) 0.3877(2) 0.6639(2) 0.0285(7) Uani 1 1 d . U . . .
H53 H 0.223812 0.443552 0.688410 0.034 Uiso 1 1 calc R U . . .
C54 C 0.1255(3) 0.3425(2) 0.6947(2) 0.0346(8) Uani 1 1 d . U . . .
C55 C 0.0861(3) 0.2598(3) 0.6549(2) 0.0398(8) Uani 1 1 d . U . . .
H55 H 0.038287 0.227939 0.673862 0.048 Uiso 1 1 calc R U . . .
C56 C 0.1151(3) 0.2231(3) 0.5881(2) 0.0394(8) Uani 1 1 d . U . . .
H56 H 0.086164 0.168039 0.562594 0.047 Uiso 1 1 calc R U . . .
C57 C 0.1871(3) 0.2686(2) 0.5597(2) 0.0325(7) Uani 1 1 d . U . . .
C58 C 0.8177(4) 0.7348(3) 0.8237(2) 0.0479(10) Uani 1 1 d . U . . .
H58A H 0.887553 0.729546 0.832343 0.057 Uiso 1 1 calc R U . . .
H58B H 0.804885 0.749997 0.876853 0.057 Uiso 1 1 calc R U . . .
C59 C 0.7885(4) 0.8047(3) 0.7669(3) 0.0502(10) Uani 1 1 d . U . . .
H59A H 0.717529 0.805437 0.754939 0.060 Uiso 1 1 calc R U . . .
H59B H 0.819671 0.861225 0.795154 0.060 Uiso 1 1 calc R U . . .
C60 C 0.8175(3) 0.7908(2) 0.6862(3) 0.0433(9) Uani 1 1 d . U . . .
H60A H 0.788474 0.733166 0.659441 0.052 Uiso 1 1 calc R U . . .
H60B H 0.888761 0.791870 0.698552 0.052 Uiso 1 1 calc R U . . .
C61 C 0.7865(3) 0.8577(2) 0.6259(3) 0.0462(10) Uani 1 1 d . U . . .
H61A H 0.714949 0.853315 0.609387 0.055 Uiso 1 1 calc R U . . .
H61B H 0.811122 0.915857 0.653631 0.055 Uiso 1 1 calc R U . . .
C62 C 0.8245(3) 0.8453(2) 0.5495(3) 0.0429(9) Uani 1 1 d . U . . .
H62A H 0.808142 0.892098 0.515056 0.052 Uiso 1 1 calc R U . . .
H62B H 0.895757 0.846015 0.565039 0.052 Uiso 1 1 calc R U . . .
C63 C 0.8111(3) 0.3301(3) 0.9240(2) 0.0405(9) Uani 1 1 d . U . . .
C64 C 0.7150(3) 0.3059(4) 0.9504(3) 0.0606(13) Uani 1 1 d . U . . .
H64A H 0.658974 0.306011 0.904074 0.091 Uiso 1 1 calc R U . . .
H64B H 0.710978 0.347798 0.994346 0.091 Uiso 1 1 calc R U . . .
H64C H 0.715289 0.248750 0.969104 0.091 Uiso 1 1 calc R U . . .
C65 C 0.8201(3) 0.2582(3) 0.8603(3) 0.0498(10) Uani 1 1 d . U . . .
H65A H 0.878377 0.272963 0.841852 0.075 Uiso 1 1 calc R U . . .
H65B H 0.762996 0.252146 0.814044 0.075 Uiso 1 1 calc R U . . .
H65C H 0.824577 0.204140 0.884700 0.075 Uiso 1 1 calc R U . . .
C66 C 0.8993(3) 0.3330(3) 0.9989(3) 0.0562(12) Uani 1 1 d . U . . .
H66A H 0.900779 0.276615 1.019049 0.084 Uiso 1 1 calc R U . . .
H66B H 0.893412 0.375650 1.041579 0.084 Uiso 1 1 calc R U . . .
H66C H 0.959279 0.348692 0.983144 0.084 Uiso 1 1 calc R U . . .
C67 C 0.0906(3) 0.3806(3) 0.7680(2) 0.0383(8) Uani 1 1 d . U . . .
C68 C 0.1029(3) 0.3157(3) 0.8345(3) 0.0504(10) Uani 1 1 d . U . . .
H68A H 0.170253 0.303302 0.849564 0.076 Uiso 1 1 calc R U . . .
H68B H 0.060113 0.262533 0.812836 0.076 Uiso 1 1 calc R U . . .
H68C H 0.086027 0.341102 0.882427 0.076 Uiso 1 1 calc R U . . .
C69 C -0.0172(3) 0.3953(4) 0.7390(3) 0.0559(11) Uani 1 1 d . U . . .
H69A H -0.037875 0.422205 0.784298 0.084 Uiso 1 1 calc R U . . .
H69B H -0.056870 0.340235 0.718881 0.084 Uiso 1 1 calc R U . . .
H69C H -0.024886 0.432781 0.695369 0.084 Uiso 1 1 calc R U . . .
C70 C 0.1504(4) 0.4672(3) 0.8085(3) 0.0555(11) Uani 1 1 d . U . . .
H70A H 0.219179 0.459684 0.825077 0.083 Uiso 1 1 calc R U . . .
H70B H 0.128765 0.486518 0.856071 0.083 Uiso 1 1 calc R U . . .
H70C H 0.140754 0.510120 0.769681 0.083 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 0.0181 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'
O O 0.0492 0.0322 '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'
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
Cl1 C71 Cl2 112.2(4) . .
Cl1 C71 Cl3 110.2(4) . .
Cl2 C71 Cl3 108.0(4) . .
Cl1' C71' Cl3' 115.7(8) . .
Cl1' C71' Cl2' 95.5(7) . .
Cl3' C71' Cl2' 113.6(9) . .
C11 N1 C8 107.0(3) . .
C13 N2 C16 108.6(3) . .
C43 N3 C46 107.7(3) . .
C47 N4 C50 107.9(3) . .
C1 O1 C27 118.9(3) . 2_776
C18 O2 C23 119.4(3) . .
C36 O3 C58 119.1(3) . .
C57 O4 C62 117.7(3) 2_666 .
O1 C1 C2 125.1(3) . .
O1 C1 C6 115.3(3) . .
C2 C1 C6 119.6(3) . .
C3 C2 C1 119.7(3) . .
C2 C3 C4 122.6(3) . .
C3 C4 C5 116.5(3) . .
C3 C4 C28 121.3(3) . .
C5 C4 C28 122.1(3) . .
C6 C5 C4 122.0(3) . .
C5 C6 C1 119.6(3) . .
C5 C6 C7 121.5(3) . .
C1 C6 C7 118.8(3) . .
C16 C7 C8 125.4(3) 2_776 .
C16 C7 C6 115.6(3) 2_776 .
C8 C7 C6 119.0(3) . .
N1 C8 C7 125.4(3) . .
N1 C8 C9 109.6(3) . .
C7 C8 C9 124.9(3) . .
C10 C9 C8 106.6(3) . .
C9 C10 C11 107.4(3) . .
N1 C11 C12 125.7(3) . .
N1 C11 C10 109.3(3) . .
C12 C11 C10 125.0(3) . .
C13 C12 C11 125.3(3) . .
C13 C12 C17 115.5(3) . .
C11 C12 C17 119.1(3) . .
N2 C13 C12 127.0(3) . .
N2 C13 C14 107.9(3) . .
C12 C13 C14 125.1(3) . .
C15 C14 C13 108.0(3) . .
C14 C15 C16 107.7(3) . .
N2 C16 C7 126.5(3) . 2_776
N2 C16 C15 107.8(3) . .
C7 C16 C15 125.7(3) 2_776 .
C22 C17 C18 118.8(3) . .
C22 C17 C12 122.4(3) . .
C18 C17 C12 118.6(3) . .
O2 C18 C19 125.4(4) . .
O2 C18 C17 115.5(3) . .
C19 C18 C17 119.1(4) . .
C18 C19 C20 120.3(4) . .
C21 C20 C19 122.2(4) . .
C20 C21 C22 116.6(4) . .
C20 C21 C32 123.1(4) . .
C22 C21 C32 120.3(4) . .
C17 C22 C21 123.0(4) . .
O2 C23 C24 107.7(3) . .
C23 C24 C25 113.9(3) . .
C24 C25 C26 115.5(3) . .
C27 C26 C25 112.7(3) . .
O1 C27 C26 107.7(3) 2_776 .
C29 C28 C31 109.3(4) . .
C29 C28 C4 109.6(3) . .
C31 C28 C4 113.2(3) . .
C29 C28 C30 108.9(4) . .
C31 C28 C30 107.2(4) . .
C4 C28 C30 108.7(4) . .
C35 C32 C33' 115.6(9) . .
C35 C32 C34' 102.3(11) . .
C33' C32 C34' 103.5(12) . .
C35 C32 C34 119.4(11) . .
C35 C32 C21 110.7(4) . .
C33' C32 C21 115.5(8) . .
C34' C32 C21 107.9(10) . .
C34 C32 C21 106.4(11) . .
C35 C32 C33 95.1(11) . .
C34 C32 C33 116.7(12) . .
C21 C32 C33 108.0(9) . .
O3 C36 C37 125.0(3) . .
O3 C36 C41 116.6(3) . .
C37 C36 C41 118.4(3) . .
C38 C37 C36 120.9(4) . .
C37 C38 C39 121.4(3) . .
C40 C39 C38 116.6(3) . .
C40 C39 C63 120.1(3) . .
C38 C39 C63 123.3(3) . .
C39 C40 C41 124.1(3) . .
C40 C41 C36 118.7(3) . .
C40 C41 C42 121.0(3) . .
C36 C41 C42 120.3(3) . .
C43 C42 C47 125.5(3) . .
C43 C42 C41 117.6(3) . .
C47 C42 C41 116.9(3) . .
N3 C43 C42 126.3(3) . .
N3 C43 C44 108.5(3) . .
C42 C43 C44 125.1(3) . .
C45 C44 C43 107.2(3) . .
C44 C45 C46 107.6(3) . .
N3 C46 C51 126.6(3) . 2_666
N3 C46 C45 108.8(3) . .
C51 C46 C45 124.5(3) 2_666 .
N4 C47 C42 125.3(3) . .
N4 C47 C48 109.0(3) . .
C42 C47 C48 125.6(3) . .
C49 C48 C47 107.2(3) . .
C48 C49 C50 107.9(3) . .
N4 C50 C51 126.1(3) . .
N4 C50 C49 108.0(3) . .
C51 C50 C49 125.9(3) . .
C50 C51 C46 125.0(3) . 2_666
C50 C51 C52 117.9(3) . .
C46 C51 C52 117.1(3) 2_666 .
C53 C52 C57 118.7(3) . .
C53 C52 C51 121.1(3) . .
C57 C52 C51 120.1(3) . .
C52 C53 C54 122.7(3) . .
C55 C54 C53 116.4(3) . .
C55 C54 C67 120.8(3) . .
C53 C54 C67 122.8(3) . .
C56 C55 C54 122.7(3) . .
C57 C56 C55 119.7(3) . .
O4 C57 C56 124.3(3) 2_666 .
O4 C57 C52 116.0(3) 2_666 .
C56 C57 C52 119.7(3) . .
O3 C58 C59 107.9(3) . .
C60 C59 C58 113.0(4) . .
C59 C60 C61 114.9(3) . .
C62 C61 C60 112.8(3) . .
O4 C62 C61 107.7(3) . .
C65 C63 C66 107.7(4) . .
C65 C63 C39 111.4(3) . .
C66 C63 C39 112.1(3) . .
C65 C63 C64 108.2(4) . .
C66 C63 C64 109.0(3) . .
C39 C63 C64 108.4(3) . .
C69 C67 C70 108.3(4) . .
C69 C67 C54 109.5(3) . .
C70 C67 C54 112.5(3) . .
C69 C67 C68 109.9(3) . .
C70 C67 C68 107.4(3) . .
C54 C67 C68 109.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C71 1.711(6) .
Cl2 C71 1.739(6) .
Cl3 C71 1.755(7) .
Cl1' C71' 1.733(10) .
Cl2' C71' 1.756(10) .
Cl3' C71' 1.742(9) .
N1 C11 1.360(4) .
N1 C8 1.363(4) .
N2 C13 1.370(4) .
N2 C16 1.382(4) .
N3 C43 1.360(4) .
N3 C46 1.370(4) .
N4 C47 1.371(4) .
N4 C50 1.386(4) .
O1 C1 1.371(4) .
O1 C27 1.441(4) 2_776
O2 C18 1.354(5) .
O2 C23 1.437(5) .
O3 C36 1.358(5) .
O3 C58 1.423(4) .
O4 C57 1.369(4) 2_666
O4 C62 1.442(4) .
C1 C2 1.387(5) .
C1 C6 1.391(5) .
C2 C3 1.376(5) .
C3 C4 1.393(5) .
C4 C5 1.400(5) .
C4 C28 1.532(5) .
C5 C6 1.386(5) .
C6 C7 1.500(5) .
C7 C16 1.397(5) 2_776
C7 C8 1.402(5) .
C8 C9 1.444(5) .
C9 C10 1.346(5) .
C10 C11 1.443(5) .
C11 C12 1.401(5) .
C12 C13 1.393(5) .
C12 C17 1.488(5) .
C13 C14 1.433(5) .
C14 C15 1.355(5) .
C15 C16 1.431(5) .
C17 C22 1.384(5) .
C17 C18 1.414(5) .
C18 C19 1.379(5) .
C19 C20 1.405(6) .
C20 C21 1.373(7) .
C21 C22 1.408(6) .
C21 C32 1.530(7) .
C23 C24 1.503(6) .
C24 C25 1.520(5) .
C25 C26 1.537(6) .
C26 C27 1.490(5) .
C28 C29 1.523(6) .
C28 C31 1.527(6) .
C28 C30 1.549(7) .
C32 C35 1.506(8) .
C32 C33' 1.510(8) .
C32 C34' 1.520(10) .
C32 C34 1.53(2) .
C32 C33 1.541(18) .
C36 C37 1.392(5) .
C36 C41 1.417(5) .
C37 C38 1.391(6) .
C38 C39 1.402(6) .
C39 C40 1.375(5) .
C39 C63 1.531(5) .
C40 C41 1.383(5) .
C41 C42 1.496(4) .
C42 C43 1.398(5) .
C42 C47 1.401(5) .
C43 C44 1.446(5) .
C44 C45 1.345(5) .
C45 C46 1.429(5) .
C46 C51 1.414(5) 2_666
C47 C48 1.441(5) .
C48 C49 1.358(5) .
C49 C50 1.445(5) .
C50 C51 1.390(5) .
C51 C52 1.490(5) .
C52 C53 1.391(5) .
C52 C57 1.408(5) .
C53 C54 1.393(5) .
C54 C55 1.391(5) .
C54 C67 1.532(5) .
C55 C56 1.385(6) .
C56 C57 1.380(5) .
C58 C59 1.515(6) .
C59 C60 1.514(6) .
C60 C61 1.521(6) .
C61 C62 1.514(6) .
C63 C65 1.518(6) .
C63 C66 1.526(5) .
C63 C64 1.547(6) .
C67 C69 1.519(6) .
C67 C70 1.524(6) .
C67 C68 1.547(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 182 71 ' '
2 0.282 0.191 0.736 19 0 ' '
3 0.500 0.500 1.000 177 68 ' '
4 0.466 0.236 0.450 37 9 ' '
5 0.533 0.764 0.550 37 9 ' '
6 0.718 0.809 0.264 19 0 ' '
