#------------------------------------------------------------------------------
#$Date: 2021-06-04 03:56:55 +0300 (Fri, 04 Jun 2021) $
#$Revision: 265745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518708.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_4518708
loop_
_publ_author_name
'Wang, Wenjing'
'Su, Kongzhao'
'El-Sayed, El-Sayed M'
'Yang, Miao'
'Yuan, Daqiang'
_publ_section_title
;
 Solvatomorphism Influence of Porous Organic Cage on
 C₂H₂/CO₂ Separation.
;
_journal_issue                   20
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24042
_journal_page_last               24050
_journal_paper_doi               10.1021/acsami.1c04573
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C144 H152 Cl12 N8 O16'
_chemical_formula_weight         2676.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                104.038(4)
_cell_angle_beta                 101.711(4)
_cell_angle_gamma                111.164(4)
_cell_formula_units_Z            1
_cell_length_a                   14.1691(7)
_cell_length_b                   14.2947(5)
_cell_length_c                   19.3506(10)
_cell_measurement_reflns_used    5878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9820
_cell_measurement_theta_min      3.5110
_cell_volume                     3358.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21391
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.532
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84355
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.988
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         11736
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0871
_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)+(0.1454P)²+6.6304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8325
_reflns_number_total             11736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c04573_si_002.cif
_cod_data_source_block           CPOC-101Eta
_cod_depositor_comments
'Adding full bibliography for 4518702--4518709.cif.'
_cod_database_code               4518708
_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.
;
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 0.91313(12) 0.27020(16) 0.64525(10) 0.0665(5) Uani 1 1 d . . . . .
Cl2 Cl 0.69290(11) 0.28584(11) 0.63225(7) 0.0389(3) Uani 1 1 d . . . . .
Cl3 Cl 0.52206(14) 0.28560(13) 0.45896(11) 0.0582(5) Uani 1 1 d . . . . .
Cl4 Cl 0.28277(14) 0.25881(13) 0.40722(10) 0.0593(4) Uani 1 1 d . . . . .
Cl5 Cl 0.10818(12) 0.04417(15) 0.46304(9) 0.0539(4) Uani 1 1 d . . . . .
Cl6 Cl 0.02428(13) 0.21654(12) 0.50894(8) 0.0521(4) Uani 1 1 d . . . . .
O1 O 0.8999(3) 0.8462(3) 0.78600(18) 0.0274(7) Uani 1 1 d . . . . .
O2 O 0.7267(3) 0.4990(3) 0.7959(2) 0.0306(8) Uani 1 1 d . . . . .
H2O H 0.662327 0.457045 0.788544 0.037 Uiso 1 1 d R U . . .
O3 O 0.5271(2) 0.3651(2) 0.77062(17) 0.0226(6) Uani 1 1 d . . . . .
O4 O 0.1823(2) 0.3495(2) 0.67742(17) 0.0258(7) Uani 1 1 d . . . . .
H4O H 0.163930 0.391986 0.660323 0.031 Uiso 1 1 d R U . . .
O5 O 0.8431(2) 0.5068(2) 0.37734(17) 0.0255(7) Uani 1 1 d . . . . .
O6 O 0.6701(3) 0.1640(3) 0.39142(17) 0.0289(7) Uani 1 1 d . . . . .
H6O H 0.608940 0.111004 0.371286 0.035 Uiso 1 1 d R U . . .
O7 O 0.4893(3) 0.0050(3) 0.34565(18) 0.0266(7) Uani 1 1 d . . . . .
O8 O 0.1567(3) 0.0156(3) 0.25597(18) 0.0297(7) Uani 1 1 d . . . . .
H8O H 0.134875 0.054568 0.236713 0.036 Uiso 1 1 d R U . . .
N1 N 0.9527(3) 0.6947(3) 0.7361(2) 0.0273(9) Uani 1 1 d . . . . .
H1 H 0.961708 0.759392 0.742258 0.033 Uiso 1 1 calc R U . . .
N2 N 0.8479(3) 0.4741(3) 0.5028(2) 0.0311(9) Uani 1 1 d . . . . .
H2 H 0.870996 0.517359 0.479567 0.037 Uiso 1 1 calc R U . . .
N3 N 0.3743(3) 0.2010(3) 0.6654(2) 0.0210(8) Uani 1 1 d . . . . .
H3 H 0.440270 0.233274 0.693175 0.025 Uiso 1 1 calc R U . . .
N4 N 0.3547(3) -0.0161(3) 0.4188(2) 0.0231(8) Uani 1 1 d . . . . .
H4 H 0.410930 -0.023021 0.413497 0.028 Uiso 1 1 calc R U . . .
C1 C 0.8324(3) 0.7825(4) 0.8094(2) 0.0229(9) Uani 1 1 d . . . . .
C2 C 0.7736(3) 0.8180(4) 0.8529(2) 0.0215(9) Uani 1 1 d . . . . .
C3 C 0.7022(3) 0.7463(3) 0.8740(2) 0.0195(9) Uani 1 1 d . . . . .
H3A H 0.663335 0.770682 0.901029 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6829(3) 0.6381(3) 0.8581(2) 0.0205(9) Uani 1 1 d . . . . .
C5 C 0.7385(3) 0.6015(4) 0.8159(2) 0.0230(9) Uani 1 1 d . . . . .
C6 C 0.8155(4) 0.6729(4) 0.7933(3) 0.0248(9) Uani 1 1 d . . . . .
C7 C 0.4609(3) 0.4082(3) 0.7760(2) 0.0190(8) Uani 1 1 d . . . . .
C8 C 0.4927(3) 0.5099(3) 0.8315(2) 0.0204(9) Uani 1 1 d . . . . .
C9 C 0.4206(3) 0.5543(3) 0.8313(2) 0.0191(8) Uani 1 1 d . . . . .
H9 H 0.443268 0.621404 0.866824 0.023 Uiso 1 1 calc R U . . .
C10 C 0.3158(3) 0.5053(3) 0.7812(2) 0.0183(8) Uani 1 1 d . . . . .
C11 C 0.2821(3) 0.4054(3) 0.7291(2) 0.0199(9) Uani 1 1 d . . . . .
C12 C 0.3527(3) 0.3549(3) 0.7269(2) 0.0191(8) Uani 1 1 d . . . . .
C13 C 0.7791(3) 0.4065(4) 0.3420(2) 0.0221(9) Uani 1 1 d . . . . .
C14 C 0.7325(3) 0.3621(4) 0.2624(2) 0.0205(9) Uani 1 1 d . . . . .
C15 C 0.6658(3) 0.2544(4) 0.2293(2) 0.0216(9) Uani 1 1 d . . . . .
H15 H 0.634911 0.227276 0.177218 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6410(4) 0.1819(4) 0.2689(2) 0.0223(9) Uani 1 1 d . . . . .
C17 C 0.6857(4) 0.2237(4) 0.3461(2) 0.0236(9) Uani 1 1 d . . . . .
C18 C 0.7531(4) 0.3345(4) 0.3833(2) 0.0233(9) Uani 1 1 d . . . . .
C19 C 0.4234(4) 0.0177(4) 0.2938(3) 0.0245(9) Uani 1 1 d . . . . .
C20 C 0.4525(4) 0.0439(4) 0.2326(2) 0.0228(9) Uani 1 1 d . . . . .
C21 C 0.3807(4) 0.0576(4) 0.1812(2) 0.0250(10) Uani 1 1 d . . . . .
H21 H 0.400733 0.075316 0.141556 0.030 Uiso 1 1 calc R U . . .
C22 C 0.2794(4) 0.0470(4) 0.1842(2) 0.0248(10) Uani 1 1 d . . . . .
C23 C 0.2510(4) 0.0249(4) 0.2452(3) 0.0251(10) Uani 1 1 d . . . . .
C24 C 0.3222(4) 0.0099(4) 0.2999(3) 0.0251(10) Uani 1 1 d . . . . .
C25 C 0.7952(4) 0.9358(3) 0.8747(2) 0.0223(9) Uani 1 1 d . . . . .
H25 H 0.867979 0.975588 0.875065 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6050(3) 0.5645(3) 0.8871(2) 0.0203(9) Uani 1 1 d . . . . .
H26 H 0.627358 0.507468 0.888837 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7571(3) 0.4372(3) 0.2177(2) 0.0202(9) Uani 1 1 d . . . . .
H27 H 0.830681 0.491936 0.243904 0.024 Uiso 1 1 calc R U . . .
C28 C 0.5643(4) 0.0634(4) 0.2291(2) 0.0237(9) Uani 1 1 d . . . . .
H28 H 0.589263 0.024655 0.258154 0.028 Uiso 1 1 calc R U . . .
C29 C 0.7924(4) 0.9797(4) 0.9548(3) 0.0331(11) Uani 1 1 d D . . . .
C30 C 0.8426(6) 1.0998(5) 0.9918(4) 0.0190(14) Uani 0.6 1 d . . P A 1
H30 H 0.803162 1.126519 0.960189 0.023 Uiso 0.6 1 calc R U P A 1
C31 C 0.9613(7) 1.1601(6) 1.0007(5) 0.0297(18) Uani 0.6 1 d . . P A 1
H31A H 1.003517 1.140053 1.034467 0.044 Uiso 0.6 1 calc R U P A 1
H31B H 0.982879 1.235655 1.020702 0.044 Uiso 0.6 1 calc R U P A 1
H31C H 0.971621 1.142088 0.952571 0.044 Uiso 0.6 1 calc R U P A 1
C32 C 0.8260(8) 1.1291(6) 1.0684(4) 0.035(2) Uani 0.6 1 d . . P A 1
H32A H 0.750965 1.097769 1.062029 0.053 Uiso 0.6 1 calc R U P A 1
H32B H 0.854585 1.205479 1.090491 0.053 Uiso 0.6 1 calc R U P A 1
H32C H 0.861943 1.102606 1.100795 0.053 Uiso 0.6 1 calc R U P A 1
C33 C 0.6115(4) 0.6193(4) 0.9680(2) 0.0251(10) Uani 1 1 d D . . . .
H33A H 0.546013 0.576377 0.975289 0.038 Uiso 1 1 d R U . B .
H33B H 0.609613 0.688147 0.975460 0.038 Uiso 1 1 d R U . . .
C34 C 0.6966(8) 0.6262(8) 1.0323(5) 0.023(2) Uani 0.6 1 d . U P B 1
H34 H 0.683143 0.553528 1.031111 0.028 Uiso 0.6 1 calc R U P B 1
C35 C 0.8090(7) 0.6802(8) 1.0250(4) 0.0322(18) Uani 0.6 1 d . . P B 1
H35A H 0.812206 0.638151 0.979401 0.048 Uiso 0.6 1 calc R U P B 1
H35B H 0.862162 0.685494 1.067274 0.048 Uiso 0.6 1 calc R U P B 1
H35C H 0.822098 0.750508 1.023865 0.048 Uiso 0.6 1 calc R U P B 1
C36 C 0.6935(18) 0.689(3) 1.1077(11) 0.038(5) Uani 0.6 1 d . . P B 1
H36A H 0.710065 0.761063 1.110667 0.057 Uiso 0.6 1 calc R U P B 1
H36B H 0.745121 0.687997 1.148091 0.057 Uiso 0.6 1 calc R U P B 1
H36C H 0.623468 0.655786 1.111525 0.057 Uiso 0.6 1 calc R U P B 1
C37 C 0.7515(4) 0.3806(4) 0.1372(3) 0.0282(10) Uani 1 1 d D . . . .
C38 C 0.9441(14) 0.4907(10) 0.1407(10) 0.044(4) Uani 0.6 1 d . U P C 1
H38A H 0.965470 0.527723 0.193852 0.065 Uiso 0.6 1 calc R U P C 1
H38B H 0.982502 0.537850 0.117960 0.065 Uiso 0.6 1 calc R U P C 1
H38C H 0.959538 0.429607 0.132270 0.065 Uiso 0.6 1 calc R U P C 1
C39 C 0.8221(6) 0.4535(6) 0.1054(4) 0.0228(15) Uani 0.6 1 d . . P C 1
H39 H 0.809010 0.517449 0.113686 0.027 Uiso 0.6 1 calc R U P C 1
C40 C 0.7863(8) 0.3959(7) 0.0200(4) 0.036(2) Uani 0.6 1 d . . P C 1
H40A H 0.796011 0.331500 0.010169 0.054 Uiso 0.6 1 calc R U P C 1
H40B H 0.828209 0.441878 -0.002015 0.054 Uiso 0.6 1 calc R U P C 1
H40C H 0.712155 0.378555 -0.001596 0.054 Uiso 0.6 1 calc R U P C 1
C41 C 0.5669(4) 0.0185(4) 0.1490(2) 0.0238(9) Uani 1 1 d . . . . .
H41A H 0.543080 0.055745 0.118758 0.029 Uiso 1 1 calc R U . . .
H41B H 0.640279 0.033924 0.151568 0.029 Uiso 1 1 calc R U . . .
C42 C 0.5176(5) -0.1370(4) 0.0343(3) 0.0350(11) Uani 1 1 d . . . . .
H42A H 0.499347 -0.098586 0.003535 0.052 Uiso 1 1 calc R U . . .
H42B H 0.473949 -0.212333 0.008854 0.052 Uiso 1 1 calc R U . . .
H42C H 0.591510 -0.122493 0.043368 0.052 Uiso 1 1 calc R U . . .
C43 C 0.4984(4) -0.1016(4) 0.1092(3) 0.0262(10) Uani 1 1 d . . . . .
H43 H 0.423113 -0.114944 0.098528 0.031 Uiso 1 1 calc R U . . .
C44 C 0.5197(4) -0.1670(4) 0.1570(3) 0.0314(11) Uani 1 1 d . . . . .
H44A H 0.594323 -0.150725 0.171545 0.047 Uiso 1 1 calc R U . . .
H44B H 0.478549 -0.241812 0.128412 0.047 Uiso 1 1 calc R U . . .
H44C H 0.499565 -0.149589 0.201243 0.047 Uiso 1 1 calc R U . . .
C45 C 0.8794(4) 0.6367(4) 0.7573(3) 0.0259(10) Uani 1 1 d . . . . .
H45 H 0.867610 0.565836 0.748373 0.031 Uiso 1 1 calc R U . . .
C46 C 1.0222(4) 0.6574(4) 0.7017(3) 0.0314(11) Uani 1 1 d . . . . .
H46A H 1.029026 0.601072 0.718977 0.038 Uiso 1 1 calc R U . . .
H46B H 1.092908 0.715989 0.718343 0.038 Uiso 1 1 calc R U . . .
C47 C 0.9792(4) 0.6151(4) 0.6159(3) 0.0279(10) Uani 1 1 d . . . . .
H47A H 0.969076 0.670488 0.599008 0.033 Uiso 1 1 calc R U . . .
H47B H 1.032115 0.600160 0.596446 0.033 Uiso 1 1 calc R U . . .
C48 C 0.8777(5) 0.5179(5) 0.5841(3) 0.0425(14) Uani 1 1 d . . . . .
H48A H 0.884559 0.464885 0.605374 0.051 Uiso 1 1 calc R U . . .
H48B H 0.821822 0.534589 0.597579 0.051 Uiso 1 1 calc R U . . .
C49 C 0.7892(4) 0.3746(4) 0.4632(3) 0.0263(10) Uani 1 1 d . . . . .
H49 H 0.769309 0.326556 0.488319 0.032 Uiso 1 1 calc R U . . .
C50 C 0.3141(3) 0.2519(3) 0.6733(2) 0.0200(9) Uani 1 1 d . . . . .
H50 H 0.243243 0.218683 0.642374 0.024 Uiso 1 1 calc R U . . .
C51 C 0.3365(4) 0.0939(3) 0.6127(2) 0.0219(9) Uani 1 1 d . . . . .
H51A H 0.258960 0.059607 0.595995 0.026 Uiso 1 1 calc R U . . .
H51B H 0.361812 0.052426 0.637896 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3745(4) 0.0942(4) 0.5446(2) 0.0221(9) Uani 1 1 d . . . . .
H52A H 0.350706 0.137139 0.519999 0.026 Uiso 1 1 calc R U . . .
H52B H 0.451945 0.126580 0.561006 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3319(4) -0.0178(3) 0.4890(2) 0.0222(9) Uani 1 1 d . . . . .
H53A H 0.364431 -0.057529 0.510935 0.027 Uiso 1 1 calc R U . . .
H53B H 0.255328 -0.054088 0.478406 0.027 Uiso 1 1 calc R U . . .
C54 C 0.2948(4) -0.0048(4) 0.3639(3) 0.0245(9) Uani 1 1 d . . . . .
H54 H 0.229594 -0.006465 0.367001 0.029 Uiso 1 1 calc R U . . .
C55 C 0.8560(4) 0.2626(5) 0.7161(3) 0.0397(13) Uani 1 1 d . . . . .
C56 C 0.9076(5) 0.2464(6) 0.7796(4) 0.060(2) Uani 1 1 d . . . . .
H56 H 0.971498 0.240291 0.783654 0.072 Uiso 1 1 calc R U . . .
C57 C 0.8613(6) 0.2397(6) 0.8356(3) 0.0610(19) Uani 1 1 d . . . . .
H57 H 0.894707 0.229580 0.877887 0.073 Uiso 1 1 calc R U . . .
C58 C 0.7668(5) 0.2479(5) 0.8298(3) 0.0472(15) Uani 1 1 d . . . . .
H58 H 0.736763 0.243406 0.868036 0.057 Uiso 1 1 calc R U . . .
C59 C 0.7160(5) 0.2628(4) 0.7674(3) 0.0362(12) Uani 1 1 d . . . . .
H59 H 0.651708 0.268076 0.763554 0.043 Uiso 1 1 calc R U . . .
C60 C 0.7611(4) 0.2700(4) 0.7106(3) 0.0280(10) Uani 1 1 d . . . . .
C61 C 0.4779(5) 0.3642(5) 0.5143(4) 0.0432(13) Uani 1 1 d . . . . .
C62 C 0.5511(5) 0.4413(5) 0.5833(4) 0.0495(15) Uani 1 1 d . . . . .
H62 H 0.621204 0.449659 0.597751 0.059 Uiso 1 1 calc R U . . .
C63 C 0.5191(5) 0.5041(5) 0.6292(3) 0.0412(13) Uani 1 1 d . . . . .
H63 H 0.567973 0.556844 0.674160 0.049 Uiso 1 1 calc R U . . .
C64 C 0.4124(6) 0.4888(5) 0.6084(4) 0.0491(15) Uani 1 1 d . . . . .
H64 H 0.390201 0.530215 0.640213 0.059 Uiso 1 1 calc R U . . .
C65 C 0.3395(5) 0.4116(5) 0.5400(4) 0.0455(14) Uani 1 1 d . . . . .
H65 H 0.268562 0.401051 0.526475 0.055 Uiso 1 1 calc R U . . .
C66 C 0.3729(5) 0.3513(5) 0.4927(3) 0.0426(13) Uani 1 1 d . . . . .
C67 C 0.0044(4) 0.0449(4) 0.3994(3) 0.0295(10) Uani 1 1 d . . . . .
C68 C -0.0408(5) -0.0288(5) 0.3280(3) 0.0469(15) Uani 1 1 d . . . . .
H68 H -0.015553 -0.079754 0.313949 0.056 Uiso 1 1 calc R U . . .
C69 C -0.1235(5) -0.0279(6) 0.2771(3) 0.060(2) Uani 1 1 d . . . . .
H69 H -0.153820 -0.077984 0.228591 0.072 Uiso 1 1 calc R U . . .
C70 C -0.1613(4) 0.0471(6) 0.2979(3) 0.0493(16) Uani 1 1 d . . . . .
H70 H -0.216954 0.047765 0.263286 0.059 Uiso 1 1 calc R U . . .
C71 C -0.1179(4) 0.1201(4) 0.3685(3) 0.0383(12) Uani 1 1 d . . . . .
H71 H -0.144725 0.169792 0.382420 0.046 Uiso 1 1 calc R U . . .
C72 C -0.0340(4) 0.1207(4) 0.4197(3) 0.0276(10) Uani 1 1 d . . . . .
C30A C 0.8745(10) 1.0050(11) 1.0185(7) 0.041(3) Uani 0.4 1 d D . P A 2
H30A H 0.891480 0.943672 1.015031 0.049 Uiso 0.4 1 calc R U P A 2
C31A C 0.9726(11) 1.1004(13) 1.0181(8) 0.050(4) Uani 0.4 1 d D . P A 2
H31D H 0.992781 1.077834 0.974805 0.075 Uiso 0.4 1 calc R U P A 2
H31E H 1.031269 1.123769 1.062937 0.075 Uiso 0.4 1 calc R U P A 2
H31F H 0.953981 1.158230 1.016388 0.075 Uiso 0.4 1 calc R U P A 2
C32A C 0.8498(13) 1.0349(15) 1.0890(9) 0.054(4) Uani 0.4 1 d . . P A 2
H32D H 0.824014 1.088599 1.089598 0.081 Uiso 0.4 1 calc R U P A 2
H32E H 0.913293 1.062609 1.131210 0.081 Uiso 0.4 1 calc R U P A 2
H32F H 0.796001 0.973047 1.091911 0.081 Uiso 0.4 1 calc R U P A 2
C34A C 0.7291(12) 0.6631(13) 1.0240(7) 0.028(4) Uani 0.4 1 d D U P B 2
H34A H 0.772081 0.727388 1.015056 0.034 Uiso 0.4 1 calc R U P B 2
C35A C 0.7877(15) 0.5925(17) 1.0157(9) 0.063(5) Uani 0.4 1 d D . P B 2
H35D H 0.842085 0.613579 1.062569 0.094 Uiso 0.4 1 calc R U P B 2
H35E H 0.820138 0.600119 0.977185 0.094 Uiso 0.4 1 calc R U P B 2
H35F H 0.737984 0.519224 1.002272 0.094 Uiso 0.4 1 calc R U P B 2
C36A C 0.725(3) 0.702(4) 1.1044(15) 0.040(9) Uani 0.4 1 d D . P B 2
H36D H 0.670794 0.646155 1.112126 0.060 Uiso 0.4 1 calc R U P B 2
H36E H 0.709856 0.763318 1.111359 0.060 Uiso 0.4 1 calc R U P B 2
H36F H 0.793362 0.721864 1.139998 0.060 Uiso 0.4 1 calc R U P B 2
C38A C 0.9390(16) 0.4505(15) 0.1431(11) 0.030(4) Uani 0.4 1 d . . P C 2
H38D H 0.929435 0.494398 0.114337 0.046 Uiso 0.4 1 calc R U P C 2
H38E H 0.993255 0.429209 0.133124 0.046 Uiso 0.4 1 calc R U P C 2
H38F H 0.960214 0.490204 0.195684 0.046 Uiso 0.4 1 calc R U P C 2
C39A C 0.8341(11) 0.3513(11) 0.1209(7) 0.041(3) Uani 0.4 1 d D . P C 2
H39A H 0.845219 0.306676 0.149978 0.049 Uiso 0.4 1 calc R U P C 2
C40A C 0.8010(14) 0.2861(14) 0.0350(9) 0.054(4) Uani 0.4 1 d . . P C 2
H40D H 0.739332 0.219789 0.021898 0.081 Uiso 0.4 1 calc R U P C 2
H40E H 0.858972 0.271778 0.024965 0.081 Uiso 0.4 1 calc R U P C 2
H40F H 0.784439 0.326866 0.005689 0.081 Uiso 0.4 1 calc R U P C 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
C45 N1 C46 124.1(4) . . ?
C49 N2 C48 124.2(5) . . ?
C50 N3 C51 124.0(4) . . ?
C54 N4 C53 123.8(4) . . ?
O1 C1 C2 122.1(4) . . ?
O1 C1 C6 120.8(4) . . ?
C2 C1 C6 117.1(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C25 122.8(4) . . ?
C1 C2 C25 118.2(4) . . ?
C2 C3 C4 125.0(4) . . ?
C5 C4 C3 117.2(4) . . ?
C5 C4 C26 121.2(4) . . ?
C3 C4 C26 121.6(4) . . ?
O2 C5 C4 123.2(4) . . ?
O2 C5 C6 116.4(4) . . ?
C4 C5 C6 120.3(4) . . ?
C45 C6 C5 119.3(4) . . ?
C45 C6 C1 119.4(4) . . ?
C5 C6 C1 121.2(4) . . ?
O3 C7 C8 121.6(4) . . ?
O3 C7 C12 121.2(4) . . ?
C8 C7 C12 117.2(4) . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 C26 123.3(4) . . ?
C7 C8 C26 117.9(4) . . ?
C8 C9 C10 124.7(4) . . ?
C11 C10 C9 117.5(4) . . ?
C11 C10 C27 121.2(4) . 2_666 ?
C9 C10 C27 121.3(4) . 2_666 ?
O4 C11 C10 123.2(4) . . ?
O4 C11 C12 116.4(4) . . ?
C10 C11 C12 120.4(4) . . ?
C50 C12 C7 120.4(4) . . ?
C50 C12 C11 118.3(4) . . ?
C7 C12 C11 121.2(4) . . ?
O5 C13 C14 122.7(4) . . ?
O5 C13 C18 120.2(4) . . ?
C14 C13 C18 117.1(4) . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 C27 123.0(4) . . ?
C13 C14 C27 118.0(4) . . ?
C14 C15 C16 124.6(4) . . ?
C17 C16 C15 117.0(4) . . ?
C17 C16 C28 120.7(4) . . ?
C15 C16 C28 122.2(4) . . ?
O6 C17 C16 123.7(4) . . ?
O6 C17 C18 115.6(4) . . ?
C16 C17 C18 120.7(4) . . ?
C17 C18 C49 118.2(4) . . ?
C17 C18 C13 121.5(4) . . ?
C49 C18 C13 120.2(4) . . ?
O7 C19 C20 121.2(4) . . ?
O7 C19 C24 120.4(4) . . ?
C20 C19 C24 118.3(4) . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 C28 122.4(4) . . ?
C19 C20 C28 119.2(4) . . ?
C20 C21 C22 124.9(4) . . ?
C23 C22 C21 117.6(4) . . ?
C23 C22 C25 120.8(4) . 2_666 ?
C21 C22 C25 121.5(4) . 2_666 ?
O8 C23 C22 123.6(4) . . ?
O8 C23 C24 116.6(4) . . ?
C22 C23 C24 119.8(4) . . ?
C54 C24 C23 118.6(4) . . ?
C54 C24 C19 120.1(4) . . ?
C23 C24 C19 121.1(4) . . ?
C22 C25 C2 110.8(4) 2_666 . ?
C22 C25 C29 113.3(4) 2_666 . ?
C2 C25 C29 111.6(4) . . ?
C8 C26 C4 111.0(3) . . ?
C8 C26 C33 113.7(4) . . ?
C4 C26 C33 113.3(4) . . ?
C14 C27 C10 109.5(3) . 2_666 ?
C14 C27 C37 113.0(4) . . ?
C10 C27 C37 112.5(4) 2_666 . ?
C20 C28 C16 110.2(3) . . ?
C20 C28 C41 113.6(4) . . ?
C16 C28 C41 113.0(4) . . ?
C30A C29 C25 122.9(7) . . ?
C30 C29 C25 116.9(5) . . ?
C29 C30 C32 109.8(6) . . ?
C29 C30 C31 116.7(6) . . ?
C32 C30 C31 109.5(7) . . ?
C34 C33 C26 118.7(5) . . ?
C26 C33 C34A 110.4(6) . . ?
C33 C34 C36 110.7(13) . . ?
C33 C34 C35 110.9(7) . . ?
C36 C34 C35 109.7(10) . . ?
C39A C37 C27 123.0(7) . . ?
C39 C37 C27 113.8(4) . . ?
C37 C39 C40 107.8(6) . . ?
C37 C39 C38 115.4(7) . . ?
C40 C39 C38 110.5(9) . . ?
C43 C41 C28 115.0(4) . . ?
C44 C43 C41 112.6(4) . . ?
C44 C43 C42 110.5(4) . . ?
C41 C43 C42 109.3(4) . . ?
N1 C45 C6 124.6(4) . . ?
N1 C46 C47 112.4(4) . . ?
C48 C47 C46 113.8(4) . . ?
N2 C48 C47 111.1(4) . . ?
N2 C49 C18 123.5(5) . . ?
N3 C50 C12 122.5(4) . . ?
N3 C51 C52 112.0(4) . . ?
C53 C52 C51 111.5(4) . . ?
N4 C53 C52 111.3(4) . . ?
N4 C54 C24 124.3(4) . . ?
C60 C55 C56 119.8(6) . . ?
C60 C55 Cl1 121.1(4) . . ?
C56 C55 Cl1 119.0(5) . . ?
C57 C56 C55 118.7(6) . . ?
C58 C57 C56 120.9(6) . . ?
C57 C58 C59 120.3(6) . . ?
C58 C59 C60 119.7(5) . . ?
C55 C60 C59 120.4(5) . . ?
C55 C60 Cl2 121.4(4) . . ?
C59 C60 Cl2 118.2(4) . . ?
C66 C61 C62 120.1(5) . . ?
C66 C61 Cl3 121.9(5) . . ?
C62 C61 Cl3 118.0(5) . . ?
C63 C62 C61 119.9(6) . . ?
C62 C63 C64 119.9(6) . . ?
C65 C64 C63 120.2(5) . . ?
C66 C65 C64 119.7(6) . . ?
C65 C66 C61 120.1(6) . . ?
C65 C66 Cl4 119.3(5) . . ?
C61 C66 Cl4 120.6(5) . . ?
C68 C67 C72 119.2(5) . . ?
C68 C67 Cl5 120.4(4) . . ?
C72 C67 Cl5 120.3(4) . . ?
C67 C68 C69 120.4(6) . . ?
C70 C69 C68 119.9(5) . . ?
C71 C70 C69 120.5(5) . . ?
C70 C71 C72 120.1(5) . . ?
C71 C72 C67 119.9(5) . . ?
C71 C72 Cl6 120.2(4) . . ?
C67 C72 Cl6 119.9(4) . . ?
C29 C30A C32A 113.5(11) . . ?
C29 C30A C31A 106.0(10) . . ?
C32A C30A C31A 110.0(13) . . ?
C35A C34A C36A 113(2) . . ?
C35A C34A C33 118.6(12) . . ?
C36A C34A C33 107.3(18) . . ?
C37 C39A C38A 110.8(11) . . ?
C37 C39A C40A 111.0(10) . . ?
C38A C39A C40A 109.0(14) . . ?
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
Cl1 C55 1.733(6) . ?
Cl2 C60 1.736(5) . ?
Cl3 C61 1.731(6) . ?
Cl4 C66 1.726(7) . ?
Cl5 C67 1.721(5) . ?
Cl6 C72 1.731(5) . ?
O1 C1 1.302(6) . ?
O2 C5 1.359(5) . ?
O3 C7 1.302(5) . ?
O4 C11 1.364(5) . ?
O5 C13 1.297(5) . ?
O6 C17 1.361(6) . ?
O7 C19 1.321(6) . ?
O8 C23 1.358(6) . ?
N1 C45 1.286(6) . ?
N1 C46 1.473(6) . ?
N2 C49 1.288(6) . ?
N2 C48 1.452(6) . ?
N3 C50 1.315(6) . ?
N3 C51 1.449(5) . ?
N4 C54 1.301(6) . ?
N4 C53 1.462(5) . ?
C1 C2 1.428(6) . ?
C1 C6 1.440(6) . ?
C2 C3 1.366(6) . ?
C2 C25 1.529(6) . ?
C3 C4 1.411(6) . ?
C4 C5 1.384(6) . ?
C4 C26 1.529(6) . ?
C5 C6 1.424(7) . ?
C6 C45 1.411(6) . ?
C7 C8 1.430(6) . ?
C7 C12 1.431(6) . ?
C8 C9 1.383(6) . ?
C8 C26 1.516(6) . ?
C9 C10 1.404(6) . ?
C10 C11 1.378(6) . ?
C10 C27 1.535(6) 2_666 ?
C11 C12 1.431(6) . ?
C12 C50 1.411(6) . ?
C13 C14 1.422(6) . ?
C13 C18 1.442(7) . ?
C14 C15 1.378(6) . ?
C14 C27 1.525(6) . ?
C15 C16 1.422(6) . ?
C16 C17 1.377(6) . ?
C16 C28 1.530(6) . ?
C17 C18 1.420(7) . ?
C18 C49 1.420(6) . ?
C19 C20 1.419(6) . ?
C19 C24 1.429(6) . ?
C20 C21 1.376(6) . ?
C20 C28 1.525(6) . ?
C21 C22 1.403(7) . ?
C22 C23 1.390(6) . ?
C22 C25 1.521(6) 2_666 ?
C23 C24 1.421(6) . ?
C24 C54 1.410(6) . ?
C25 C29 1.538(6) . ?
C26 C33 1.540(6) . ?
C27 C37 1.543(6) . ?
C28 C41 1.540(6) . ?
C29 C30A 1.379(12) . ?
C29 C30 1.510(8) . ?
C30 C32 1.531(10) . ?
C30 C31 1.537(11) . ?
C33 C34 1.501(10) . ?
C33 C34A 1.589(13) . ?
C34 C36 1.53(2) . ?
C34 C35 1.551(13) . ?
C37 C39A 1.443(12) . ?
C37 C39 1.507(9) . ?
C38 C39 1.55(2) . ?
C39 C40 1.538(10) . ?
C41 C43 1.528(6) . ?
C42 C43 1.529(6) . ?
C43 C44 1.527(6) . ?
C46 C47 1.528(6) . ?
C47 C48 1.470(7) . ?
C51 C52 1.522(6) . ?
C52 C53 1.513(6) . ?
C55 C60 1.372(7) . ?
C55 C56 1.412(9) . ?
C56 C57 1.381(11) . ?
C57 C58 1.370(10) . ?
C58 C59 1.379(8) . ?
C59 C60 1.385(7) . ?
C61 C66 1.391(9) . ?
C61 C62 1.404(9) . ?
C62 C63 1.368(9) . ?
C63 C64 1.402(9) . ?
C64 C65 1.396(10) . ?
C65 C66 1.375(8) . ?
C67 C68 1.369(8) . ?
C67 C72 1.391(7) . ?
C68 C69 1.376(10) . ?
C69 C70 1.375(10) . ?
C70 C71 1.356(9) . ?
C71 C72 1.380(7) . ?
C30A C32A 1.48(2) . ?
C30A C31A 1.559(15) . ?
C34A C35A 1.522(15) . ?
C34A C36A 1.540(19) . ?
C38A C39A 1.52(2) . ?
C39A C40A 1.571(19) . ?
