#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:23:45 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559562.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_1559562
loop_
_publ_author_name
'Xing, Tian'
'Prior, Timothy J.'
'Elsegood, Mark R. J.'
'Semikolenova, Nina V.'
'Soshnikov, Igor E.'
'Bryliakov, Konstantin'
'Chen, Kai'
'Redshaw, Carl'
_publ_section_title
;
 Vanadium complexes derived from oxacalix[6]arenes: structural studies and
 use in the ring opening homo-/co-polymerization of
 ε-caprolactone/δ-valerolactone and ethylene polymerization
;
_journal_issue                   2
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              624
_journal_page_last               636
_journal_paper_doi               10.1039/D0CY01979H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
;
C80 H90 Cl2 N2 O8 V2
;
_chemical_formula_sum            'C80 H90 Cl2 N2 O8 V2'
_chemical_formula_weight         1380.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-22 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.114(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7039(9)
_cell_length_b                   20.0862(7)
_cell_length_c                   20.6921(10)
_cell_measurement_reflns_used    6423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.650
_cell_measurement_theta_min      2.603
_cell_volume                     7532.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Rigaku 007HF diffractometer equipped with Varimax confocal 
mirrors and an AFC11 goniometer and HyPix 6000HE detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68213
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.133
_diffrn_reflns_theta_max         66.133
_diffrn_reflns_theta_min         2.625
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.160
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         13175
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0850
_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)+(0.0927P)²+7.4349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2471
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5544
_reflns_number_total             13175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy01979h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1559560--1559566.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1559562
_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_min   0.649
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
C1 C 0.5793(3) 0.7173(3) 0.7768(3) 0.0601(18) Uani 1 1 d . . . . .
C2 C 0.5845(3) 0.6620(3) 0.7383(3) 0.0563(17) Uani 1 1 d . . . . .
C3 C 0.6105(3) 0.6025(3) 0.7746(3) 0.0643(18) Uani 1 1 d . . . . .
H3 H 0.615047 0.564416 0.749305 0.077 Uiso 1 1 calc R U . . .
C4 C 0.6302(4) 0.5975(4) 0.8473(3) 0.071(2) Uani 1 1 d . . . . .
C5 C 0.6238(4) 0.6537(4) 0.8829(3) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.636620 0.650687 0.932074 0.089 Uiso 1 1 calc R U . . .
C6 C 0.5994(3) 0.7142(3) 0.8499(3) 0.0667(19) Uani 1 1 d . . . . .
C7 C 0.6577(4) 0.5299(4) 0.8863(4) 0.086(2) Uani 1 1 d . . . . .
C8 C 0.6875(8) 0.4832(7) 0.8437(7) 0.108(2) Uiso 0.632(7) 1 d . U P A 1
H8A H 0.726877 0.505943 0.834507 0.162 Uiso 0.632(7) 1 calc R U P A 1
H8B H 0.707142 0.442508 0.870616 0.162 Uiso 0.632(7) 1 calc R U P A 1
H8C H 0.647371 0.471794 0.798946 0.162 Uiso 0.632(7) 1 calc R U P A 1
C9 C 0.7278(7) 0.5453(7) 0.9549(7) 0.108(2) Uiso 0.632(7) 1 d . U P A 1
H9A H 0.765983 0.565755 0.942077 0.162 Uiso 0.632(7) 1 calc R U P A 1
H9B H 0.714418 0.575908 0.984808 0.162 Uiso 0.632(7) 1 calc R U P A 1
H9C H 0.746794 0.503745 0.980464 0.162 Uiso 0.632(7) 1 calc R U P A 1
C10 C 0.5969(8) 0.4983(7) 0.9025(8) 0.108(2) Uiso 0.632(7) 1 d . U P A 1
H10A H 0.579967 0.529552 0.929345 0.162 Uiso 0.632(7) 1 calc R U P A 1
H10B H 0.555644 0.487011 0.858427 0.162 Uiso 0.632(7) 1 calc R U P A 1
H10C H 0.615415 0.457725 0.930097 0.162 Uiso 0.632(7) 1 calc R U P A 1
C8B C 0.7202(14) 0.5071(13) 0.8771(13) 0.108(2) Uiso 0.368(7) 1 d . U P A 2
H8B1 H 0.712815 0.511749 0.827658 0.162 Uiso 0.368(7) 1 calc R U P A 2
H8B2 H 0.763238 0.533301 0.906454 0.162 Uiso 0.368(7) 1 calc R U P A 2
H8B3 H 0.728516 0.460097 0.890786 0.162 Uiso 0.368(7) 1 calc R U P A 2
C9B C 0.6549(14) 0.5282(12) 0.9564(12) 0.108(2) Uiso 0.368(7) 1 d . U P A 2
H9B1 H 0.607440 0.545995 0.953441 0.162 Uiso 0.368(7) 1 calc R U P A 2
H9B2 H 0.660345 0.482203 0.973413 0.162 Uiso 0.368(7) 1 calc R U P A 2
H9B3 H 0.695067 0.555407 0.989081 0.162 Uiso 0.368(7) 1 calc R U P A 2
C10B C 0.5966(12) 0.4731(12) 0.8485(13) 0.108(2) Uiso 0.368(7) 1 d . U P A 2
H10D H 0.550019 0.484941 0.852312 0.162 Uiso 0.368(7) 1 calc R U P A 2
H10E H 0.588783 0.469922 0.798859 0.162 Uiso 0.368(7) 1 calc R U P A 2
H10F H 0.613950 0.430187 0.871575 0.162 Uiso 0.368(7) 1 calc R U P A 2
C11 C 0.5949(4) 0.7755(3) 0.8887(3) 0.077(2) Uani 1 1 d . . . . .
H11A H 0.618764 0.767339 0.939926 0.092 Uiso 1 1 calc R U . . .
H11B H 0.621601 0.812296 0.877024 0.092 Uiso 1 1 calc R U . . .
C12 C 0.5122(4) 0.8648(3) 0.8771(3) 0.077(2) Uani 1 1 d . . . . .
H12A H 0.542213 0.889320 0.856133 0.093 Uiso 1 1 calc R U . . .
H12B H 0.529479 0.877287 0.927311 0.093 Uiso 1 1 calc R U . . .
C13 C 0.4014(4) 0.8838(3) 0.7662(4) 0.0670(19) Uani 1 1 d . . . . .
C14 C 0.4325(4) 0.8820(3) 0.8396(4) 0.077(2) Uani 1 1 d . . . . .
C15 C 0.3885(5) 0.8961(4) 0.8758(4) 0.089(2) Uani 1 1 d . . . . .
H15 H 0.409983 0.894922 0.925724 0.107 Uiso 1 1 calc R U . . .
C16 C 0.3145(5) 0.9120(4) 0.8426(5) 0.095(3) Uani 1 1 d . . . . .
C17 C 0.2858(4) 0.9141(4) 0.7688(5) 0.091(2) Uani 1 1 d . . . . .
H17 H 0.235553 0.926131 0.744236 0.109 Uiso 1 1 calc R U . . .
C18 C 0.3277(4) 0.8992(3) 0.7303(4) 0.074(2) Uani 1 1 d . . . . .
C19 C 0.2633(6) 0.9244(6) 0.8812(5) 0.119(3) Uani 1 1 d . . . . .
C20 C 0.3037(6) 0.9147(7) 0.9597(6) 0.193(6) Uani 1 1 d . . . . .
H20A H 0.322211 0.868941 0.969237 0.290 Uiso 1 1 calc R U . . .
H20B H 0.345210 0.945865 0.977676 0.290 Uiso 1 1 calc R U . . .
H20C H 0.269782 0.923035 0.983042 0.290 Uiso 1 1 calc R U . . .
C21 C 0.2353(6) 0.9943(5) 0.8673(6) 0.155(4) Uani 1 1 d . . . . .
H21A H 0.209088 1.000966 0.816567 0.233 Uiso 1 1 calc R U . . .
H21B H 0.201508 1.002519 0.890774 0.233 Uiso 1 1 calc R U . . .
H21C H 0.276937 1.025349 0.885408 0.233 Uiso 1 1 calc R U . . .
C22 C 0.1987(6) 0.8758(5) 0.8563(6) 0.153(4) Uani 1 1 d . . . . .
H22A H 0.217382 0.830124 0.865566 0.229 Uiso 1 1 calc R U . . .
H22B H 0.166675 0.884497 0.881590 0.229 Uiso 1 1 calc R U . . .
H22C H 0.170414 0.881683 0.805765 0.229 Uiso 1 1 calc R U . . .
C23 C 0.2949(4) 0.8986(3) 0.6490(4) 0.077(2) Uani 1 1 d . . . . .
H23A H 0.257662 0.934481 0.631172 0.093 Uiso 1 1 calc R U . . .
H23B H 0.334505 0.907418 0.632054 0.093 Uiso 1 1 calc R U . . .
C24 C 0.2967(4) 0.7827(3) 0.6012(3) 0.0621(18) Uani 1 1 d . . . . .
C25 C 0.2597(4) 0.8333(4) 0.6212(3) 0.073(2) Uani 1 1 d . . . . .
C26 C 0.1901(4) 0.8202(4) 0.6179(4) 0.088(2) Uani 1 1 d . . . . .
H26 H 0.164572 0.854585 0.630534 0.105 Uiso 1 1 calc R U . . .
C27 C 0.1546(5) 0.7589(5) 0.5969(4) 0.087(2) Uani 1 1 d . . . . .
C28 C 0.1936(5) 0.7106(4) 0.5775(3) 0.080(2) Uani 1 1 d . . . . .
H28 H 0.171260 0.668265 0.563084 0.096 Uiso 1 1 calc R U . . .
C29 C 0.2638(4) 0.7211(4) 0.5781(3) 0.070(2) Uani 1 1 d . . . . .
C30 C 0.0754(5) 0.7491(6) 0.5933(4) 0.111(3) Uani 1 1 d . . . . .
C31 C 0.0672(5) 0.7836(5) 0.6576(5) 0.117(3) Uani 1 1 d . . . . .
H31A H 0.018630 0.773150 0.657709 0.176 Uiso 1 1 calc R U . . .
H31B H 0.071891 0.831947 0.654208 0.176 Uiso 1 1 calc R U . . .
H31C H 0.105821 0.767465 0.701250 0.176 Uiso 1 1 calc R U . . .
C32 C 0.0209(5) 0.7851(6) 0.5249(5) 0.146(4) Uani 1 1 d . . . . .
H32A H 0.022557 0.763016 0.483372 0.219 Uiso 1 1 calc R U . . .
H32B H 0.035557 0.831801 0.525561 0.219 Uiso 1 1 calc R U . . .
H32C H -0.029452 0.782925 0.523372 0.219 Uiso 1 1 calc R U . . .
C33 C 0.0553(5) 0.6758(6) 0.5912(5) 0.149(4) Uani 1 1 d . . . . .
H33A H 0.051471 0.656528 0.546396 0.223 Uiso 1 1 calc R U . . .
H33B H 0.007914 0.671379 0.595828 0.223 Uiso 1 1 calc R U . . .
H33C H 0.093642 0.652387 0.629993 0.223 Uiso 1 1 calc R U . . .
C34 C 0.2998(4) 0.6667(3) 0.5534(3) 0.071(2) Uani 1 1 d . . . . .
H34A H 0.290479 0.623820 0.571969 0.085 Uiso 1 1 calc R U . . .
H34B H 0.353778 0.674297 0.573655 0.085 Uiso 1 1 calc R U . . .
C35 C 0.2780(3) 0.7172(3) 0.4344(3) 0.0606(18) Uani 1 1 d . . . . .
C36 C 0.2735(3) 0.6609(3) 0.4728(3) 0.070(2) Uani 1 1 d . . . . .
C37 C 0.2486(3) 0.6026(3) 0.4362(3) 0.074(2) Uani 1 1 d . . . . .
H37 H 0.246401 0.563948 0.461691 0.089 Uiso 1 1 calc R U . . .
C38 C 0.2261(4) 0.5974(3) 0.3629(3) 0.073(2) Uani 1 1 d . . . . .
C39 C 0.2315(3) 0.6553(3) 0.3269(3) 0.0679(19) Uani 1 1 d . . . . .
H39 H 0.216969 0.653667 0.277416 0.081 Uiso 1 1 calc R U . . .
C40 C 0.2576(3) 0.7149(3) 0.3620(3) 0.0666(19) Uani 1 1 d . . . . .
C41 C 0.2003(4) 0.5321(3) 0.3241(3) 0.076(2) Uani 1 1 d . . . . .
C42 C 0.1507(4) 0.4936(4) 0.3510(4) 0.098(3) Uani 1 1 d . . . . .
H42A H 0.178436 0.481319 0.400215 0.148 Uiso 1 1 calc R U . . .
H42B H 0.133078 0.453164 0.322790 0.148 Uiso 1 1 calc R U . . .
H42C H 0.108423 0.521315 0.347318 0.148 Uiso 1 1 calc R U . . .
C43 C 0.1581(5) 0.5427(3) 0.2446(3) 0.110(3) Uani 1 1 d . . . . .
H43A H 0.141374 0.499652 0.221648 0.165 Uiso 1 1 calc R U . . .
H43B H 0.190822 0.563832 0.225145 0.165 Uiso 1 1 calc R U . . .
H43C H 0.115384 0.571483 0.236458 0.165 Uiso 1 1 calc R U . . .
C44 C 0.2699(4) 0.4905(3) 0.3351(4) 0.094(2) Uani 1 1 d . . . . .
H44A H 0.292805 0.476187 0.384268 0.141 Uiso 1 1 calc R U . . .
H44B H 0.304948 0.517640 0.323621 0.141 Uiso 1 1 calc R U . . .
H44C H 0.256029 0.451315 0.304481 0.141 Uiso 1 1 calc R U . . .
C45 C 0.2618(3) 0.7774(3) 0.3240(3) 0.0642(19) Uani 1 1 d . . . . .
H45A H 0.237544 0.770483 0.272596 0.077 Uiso 1 1 calc R U . . .
H45B H 0.236160 0.814191 0.337052 0.077 Uiso 1 1 calc R U . . .
C46 C 0.3486(3) 0.8629(3) 0.3355(3) 0.071(2) Uani 1 1 d . . . . .
H46A H 0.318214 0.889100 0.354691 0.085 Uiso 1 1 calc R U . . .
H46B H 0.332769 0.873891 0.285034 0.085 Uiso 1 1 calc R U . . .
C47 C 0.4566(4) 0.8850(3) 0.4486(3) 0.0645(19) Uani 1 1 d . . . . .
C48 C 0.4288(4) 0.8797(3) 0.3742(3) 0.068(2) Uani 1 1 d . . . . .
C49 C 0.4755(4) 0.8875(3) 0.3400(4) 0.078(2) Uani 1 1 d . . . . .
H49 H 0.456284 0.883327 0.290259 0.094 Uiso 1 1 calc R U . . .
C50 C 0.5510(4) 0.9017(3) 0.3763(4) 0.075(2) Uani 1 1 d . . . . .
C51 C 0.5749(4) 0.9111(3) 0.4479(4) 0.070(2) Uani 1 1 d . . . . .
H51 H 0.624583 0.924556 0.472906 0.084 Uiso 1 1 calc R U . . .
C52 C 0.5308(4) 0.9023(3) 0.4855(3) 0.0630(19) Uani 1 1 d . . . . .
C53 C 0.6026(4) 0.9041(5) 0.3362(4) 0.092(2) Uani 1 1 d . . . . .
C54 C 0.5701(4) 0.9489(4) 0.2713(4) 0.106(3) Uani 1 1 d . . . . .
H54A H 0.564578 0.994273 0.285957 0.159 Uiso 1 1 calc R U . . .
H54B H 0.521746 0.931729 0.240141 0.159 Uiso 1 1 calc R U . . .
H54C H 0.603240 0.949375 0.246229 0.159 Uiso 1 1 calc R U . . .
C55 C 0.6807(4) 0.9264(4) 0.3816(4) 0.118(3) Uani 1 1 d . . . . .
H55A H 0.678876 0.969236 0.403655 0.176 Uiso 1 1 calc R U . . .
H55B H 0.709191 0.931376 0.352330 0.176 Uiso 1 1 calc R U . . .
H55C H 0.704258 0.893102 0.418180 0.176 Uiso 1 1 calc R U . . .
C56 C 0.6069(5) 0.8324(5) 0.3101(5) 0.131(3) Uani 1 1 d . . . . .
H56A H 0.634844 0.832850 0.279948 0.196 Uiso 1 1 calc R U . . .
H56B H 0.556933 0.815746 0.283228 0.196 Uiso 1 1 calc R U . . .
H56C H 0.631686 0.803256 0.350522 0.196 Uiso 1 1 calc R U . . .
C57 C 0.5620(3) 0.9036(3) 0.5656(3) 0.068(2) Uani 1 1 d . . . . .
H57A H 0.599250 0.939415 0.583144 0.081 Uiso 1 1 calc R U . . .
H57B H 0.521851 0.913135 0.581725 0.081 Uiso 1 1 calc R U . . .
C58 C 0.5601(3) 0.7859(3) 0.6134(3) 0.0527(16) Uani 1 1 d . . . . .
C59 C 0.5971(4) 0.8374(3) 0.5949(3) 0.0599(18) Uani 1 1 d . . . . .
C60 C 0.6671(4) 0.8250(3) 0.5976(3) 0.069(2) Uani 1 1 d . . . . .
H60 H 0.692476 0.860178 0.585959 0.083 Uiso 1 1 calc R U . . .
C61 C 0.7028(4) 0.7634(4) 0.6167(3) 0.0691(19) Uani 1 1 d . . . . .
C62 C 0.6631(4) 0.7137(3) 0.6333(3) 0.0637(19) Uani 1 1 d . . . . .
H62 H 0.684184 0.670483 0.644402 0.076 Uiso 1 1 calc R U . . .
C63 C 0.5940(3) 0.7246(3) 0.6343(3) 0.0562(17) Uani 1 1 d . . . . .
C64 C 0.7812(4) 0.7550(4) 0.6199(4) 0.086(2) Uani 1 1 d . . . . .
C65 C 0.7874(4) 0.7826(4) 0.5541(4) 0.104(3) Uani 1 1 d . . . . .
H65A H 0.838111 0.777269 0.557594 0.156 Uiso 1 1 calc R U . . .
H65B H 0.774269 0.829894 0.549402 0.156 Uiso 1 1 calc R U . . .
H65C H 0.753652 0.758316 0.512924 0.156 Uiso 1 1 calc R U . . .
C66 C 0.8377(4) 0.7911(4) 0.6843(4) 0.103(3) Uani 1 1 d . . . . .
H66A H 0.887481 0.784121 0.685677 0.154 Uiso 1 1 calc R U . . .
H66B H 0.834909 0.773204 0.727257 0.154 Uiso 1 1 calc R U . . .
H66C H 0.826624 0.838811 0.680883 0.154 Uiso 1 1 calc R U . . .
C67 C 0.8055(4) 0.6820(4) 0.6276(5) 0.114(3) Uani 1 1 d . . . . .
H67A H 0.773966 0.657048 0.585933 0.171 Uiso 1 1 calc R U . . .
H67B H 0.801085 0.662969 0.669449 0.171 Uiso 1 1 calc R U . . .
H67C H 0.856909 0.679205 0.632499 0.171 Uiso 1 1 calc R U . . .
C68 C 0.5575(3) 0.6676(3) 0.6584(3) 0.0612(18) Uani 1 1 d . . . . .
H68A H 0.503430 0.674406 0.638265 0.073 Uiso 1 1 calc R U . . .
H68B H 0.567674 0.625098 0.639576 0.073 Uiso 1 1 calc R U . . .
N1 N 0.4225(3) 0.7346(2) 0.7283(2) 0.0638(15) Uani 1 1 d . . . . .
C70 C 0.4069(4) 0.6810(3) 0.7614(4) 0.0552(9) Uiso 0.663(11) 1 d G U P B 1
C71 C 0.4202(4) 0.6160(4) 0.7466(4) 0.0718(12) Uiso 0.663(11) 1 d G U P B 1
H71 H 0.436379 0.607366 0.709772 0.086 Uiso 0.663(11) 1 calc R U P B 1
C72 C 0.4098(4) 0.5635(3) 0.7856(5) 0.0745(12) Uiso 0.663(11) 1 d G U P B 1
H72 H 0.418854 0.519088 0.775398 0.089 Uiso 0.663(11) 1 calc R U P B 1
C73 C 0.3861(5) 0.5761(4) 0.8394(4) 0.0773(13) Uiso 0.663(11) 1 d G U P B 1
C74 C 0.3728(5) 0.6411(5) 0.8543(3) 0.0745(12) Uiso 0.663(11) 1 d G U P B 1
H74 H 0.356561 0.649723 0.891067 0.089 Uiso 0.663(11) 1 calc R U P B 1
C75 C 0.3832(5) 0.6936(3) 0.8153(4) 0.0718(12) Uiso 0.663(11) 1 d G U P B 1
H75 H 0.374085 0.738002 0.825441 0.086 Uiso 0.663(11) 1 calc R U P B 1
Cl1A Cl 0.3784(5) 0.5130(4) 0.8924(5) 0.124(2) Uani 0.663(11) 1 d . U P B 1
Cl1B Cl 0.3656(12) 0.5444(11) 0.9161(11) 0.171(8) Uani 0.337(11) 1 d . U P B 2
C70B C 0.3967(9) 0.6916(7) 0.7647(7) 0.0552(9) Uiso 0.337(11) 1 d G U P B 2
C71B C 0.4244(8) 0.6272(7) 0.7717(8) 0.0718(12) Uiso 0.337(11) 1 d G U P B 2
H71B H 0.451604 0.613372 0.744946 0.086 Uiso 0.337(11) 1 calc R U P B 2
C72B C 0.4123(8) 0.5830(7) 0.8177(10) 0.0745(12) Uiso 0.337(11) 1 d G U P B 2
H72B H 0.431265 0.538956 0.822507 0.089 Uiso 0.337(11) 1 calc R U P B 2
C73B C 0.3725(9) 0.6032(8) 0.8568(8) 0.0773(13) Uiso 0.337(11) 1 d G U P B 2
C74B C 0.3448(9) 0.6676(8) 0.8498(7) 0.0745(12) Uiso 0.337(11) 1 d G U P B 2
H74B H 0.317582 0.681467 0.876527 0.089 Uiso 0.337(11) 1 calc R U P B 2
C75B C 0.3569(9) 0.7118(6) 0.8037(8) 0.0718(12) Uiso 0.337(11) 1 d G U P B 2
H75B H 0.337921 0.755884 0.798966 0.086 Uiso 0.337(11) 1 calc R U P B 2
N2 N 0.4362(2) 0.7369(2) 0.4874(2) 0.0607(14) Uani 1 1 d . . . . .
C76A C 0.4606(4) 0.6880(3) 0.4531(3) 0.0657(9) Uiso 0.778(5) 1 d G U P C 1
C77A C 0.4481(4) 0.6218(4) 0.4647(4) 0.0854(12) Uiso 0.778(5) 1 d G U P C 1
H77A H 0.426404 0.610972 0.497060 0.102 Uiso 0.778(5) 1 calc R U P C 1
C78A C 0.4674(4) 0.5715(3) 0.4290(4) 0.0887(13) Uiso 0.778(5) 1 d G U P C 1
H78A H 0.458832 0.526282 0.436908 0.106 Uiso 0.778(5) 1 calc R U P C 1
C79A C 0.4991(4) 0.5874(3) 0.3817(4) 0.0920(13) Uiso 0.778(5) 1 d G U P C 1
C80A C 0.5116(3) 0.6536(3) 0.3701(3) 0.0887(13) Uiso 0.778(5) 1 d G U P C 1
H80A H 0.533274 0.664471 0.337768 0.106 Uiso 0.778(5) 1 calc R U P C 1
C81A C 0.4923(3) 0.7039(3) 0.4058(3) 0.0854(12) Uiso 0.778(5) 1 d G U P C 1
H81A H 0.500848 0.749162 0.397920 0.102 Uiso 0.778(5) 1 calc R U P C 1
Cl2A Cl 0.5220(2) 0.5241(2) 0.3391(3) 0.1520(18) Uani 0.778(5) 1 d . U P C 1
O1 O 0.5543(2) 0.77605(18) 0.74249(19) 0.0616(12) Uani 1 1 d . . . . .
O2 O 0.5199(2) 0.7941(2) 0.8704(2) 0.0670(12) Uani 1 1 d . . . . .
O3 O 0.4435(2) 0.8697(2) 0.7293(2) 0.0678(13) Uani 1 1 d . . . . .
O4 O 0.3666(2) 0.79592(19) 0.60206(19) 0.0626(12) Uani 1 1 d . . . . .
O5 O 0.3018(2) 0.77622(19) 0.46901(18) 0.0610(12) Uani 1 1 d . . . . .
O6 O 0.3390(2) 0.7940(2) 0.34360(19) 0.0657(12) Uani 1 1 d . . . . .
O7 O 0.4125(2) 0.87233(19) 0.4835(2) 0.0657(13) Uani 1 1 d . . . . .
O8 O 0.4900(2) 0.79807(18) 0.61129(18) 0.0569(11) Uani 1 1 d . . . . .
V1 V 0.45652(6) 0.79300(5) 0.69243(5) 0.0612(4) Uani 1 1 d . . . . .
V2 V 0.39966(6) 0.79471(5) 0.52013(5) 0.0613(4) Uani 1 1 d . . . . .
Cl2B Cl 0.5733(9) 0.5077(6) 0.4098(11) 0.155(7) Uani 0.222(5) 1 d . U P C 2
C76B C 0.4616(12) 0.6813(11) 0.4711(12) 0.0657(9) Uiso 0.222(5) 1 d G U P C 2
C77B C 0.4300(11) 0.6184(13) 0.4639(14) 0.0854(12) Uiso 0.222(5) 1 d G U P C 2
H77B H 0.385748 0.612418 0.471288 0.102 Uiso 0.222(5) 1 calc R U P C 2
C78B C 0.4631(13) 0.5644(10) 0.4460(13) 0.0887(13) Uiso 0.222(5) 1 d G U P C 2
H78B H 0.441470 0.521450 0.441038 0.106 Uiso 0.222(5) 1 calc R U P C 2
C79B C 0.5278(13) 0.5732(10) 0.4352(12) 0.0920(13) Uiso 0.222(5) 1 d G U P C 2
C81B C 0.5595(10) 0.6361(12) 0.4424(12) 0.0887(13) Uiso 0.222(5) 1 d G U P C 2
H81B H 0.603749 0.642107 0.435004 0.106 Uiso 0.222(5) 1 calc R U P C 2
C80B C 0.5264(12) 0.6901(9) 0.4603(12) 0.0854(12) Uiso 0.222(5) 1 d G U P C 2
H80B H 0.548027 0.733076 0.465255 0.102 Uiso 0.222(5) 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'
V V 0.0687 2.1097 '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
O1 C1 C2 118.9(5) . . ?
O1 C1 C6 119.3(6) . . ?
C2 C1 C6 121.8(6) . . ?
C1 C2 C3 118.0(6) . . ?
C1 C2 C68 119.2(5) . . ?
C3 C2 C68 122.7(6) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 C7 121.3(6) . . ?
C3 C4 C7 120.7(7) . . ?
C4 C5 C6 122.9(6) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 117.7(6) . . ?
C5 C6 C11 122.9(6) . . ?
C1 C6 C11 119.4(6) . . ?
C8B C7 C9B 120.2(14) . . ?
C10 C7 C8 112.5(9) . . ?
C8B C7 C4 111.2(12) . . ?
C9B C7 C4 112.9(11) . . ?
C10 C7 C4 109.6(7) . . ?
C8 C7 C4 111.2(8) . . ?
C10 C7 C9 112.1(9) . . ?
C8 C7 C9 103.7(9) . . ?
C4 C7 C9 107.4(7) . . ?
C8B C7 C10B 103.4(15) . . ?
C9B C7 C10B 98.7(13) . . ?
C4 C7 C10B 108.7(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8B H8B1 109.5 . . ?
C7 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7 C9B H9B1 109.5 . . ?
C7 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O2 C11 C6 110.4(5) . . ?
O2 C11 H11A 109.6 . . ?
C6 C11 H11A 109.6 . . ?
O2 C11 H11B 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O2 C12 C14 107.8(5) . . ?
O2 C12 H12A 110.1 . . ?
C14 C12 H12A 110.1 . . ?
O2 C12 H12B 110.1 . . ?
C14 C12 H12B 110.1 . . ?
H12A C12 H12B 108.5 . . ?
O3 C13 C18 119.3(7) . . ?
O3 C13 C14 120.1(7) . . ?
C18 C13 C14 120.6(8) . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 C12 121.5(7) . . ?
C13 C14 C12 119.6(8) . . ?
C14 C15 C16 122.9(8) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C17 116.2(9) . . ?
C15 C16 C19 124.0(8) . . ?
C17 C16 C19 119.7(8) . . ?
C18 C17 C16 122.8(8) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C13 C18 C17 118.5(7) . . ?
C13 C18 C23 119.0(7) . . ?
C17 C18 C23 122.5(7) . . ?
C21 C19 C20 109.0(9) . . ?
C21 C19 C22 109.9(9) . . ?
C20 C19 C22 107.3(10) . . ?
C21 C19 C16 108.7(9) . . ?
C20 C19 C16 111.2(8) . . ?
C22 C19 C16 110.7(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C18 111.1(6) . . ?
C25 C23 H23A 109.4 . . ?
C18 C23 H23A 109.4 . . ?
C25 C23 H23B 109.4 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C29 C24 O4 119.8(7) . . ?
C29 C24 C25 121.3(7) . . ?
O4 C24 C25 118.8(6) . . ?
C26 C25 C24 118.0(7) . . ?
C26 C25 C23 119.6(8) . . ?
C24 C25 C23 122.3(7) . . ?
C25 C26 C27 123.6(8) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C28 C27 C26 115.9(8) . . ?
C28 C27 C30 124.0(9) . . ?
C26 C27 C30 120.0(9) . . ?
C27 C28 C29 123.4(8) . . ?
C27 C28 H28 118.3 . . ?
C29 C28 H28 118.3 . . ?
C24 C29 C28 117.7(8) . . ?
C24 C29 C34 123.2(7) . . ?
C28 C29 C34 119.2(7) . . ?
C33 C30 C27 111.8(9) . . ?
C33 C30 C31 110.0(8) . . ?
C27 C30 C31 110.1(7) . . ?
C33 C30 C32 109.9(8) . . ?
C27 C30 C32 107.7(7) . . ?
C31 C30 C32 107.3(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 C36 114.9(5) . . ?
C29 C34 H34A 108.5 . . ?
C36 C34 H34A 108.5 . . ?
C29 C34 H34B 108.5 . . ?
C36 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
O5 C35 C40 119.2(5) . . ?
O5 C35 C36 119.1(5) . . ?
C40 C35 C36 121.7(6) . . ?
C37 C36 C35 117.5(6) . . ?
C37 C36 C34 123.7(6) . . ?
C35 C36 C34 118.7(6) . . ?
C36 C37 C38 123.4(6) . . ?
C36 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C39 C38 C37 116.8(6) . . ?
C39 C38 C41 121.0(6) . . ?
C37 C38 C41 122.2(6) . . ?
C40 C39 C38 121.7(6) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C35 118.9(6) . . ?
C39 C40 C45 122.1(6) . . ?
C35 C40 C45 119.0(5) . . ?
C42 C41 C38 112.2(6) . . ?
C42 C41 C43 107.9(6) . . ?
C38 C41 C43 111.9(6) . . ?
C42 C41 C44 109.5(6) . . ?
C38 C41 C44 107.2(6) . . ?
C43 C41 C44 108.0(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C40 108.2(5) . . ?
O6 C45 H45A 110.1 . . ?
C40 C45 H45A 110.1 . . ?
O6 C45 H45B 110.1 . . ?
C40 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
O6 C46 C48 108.5(5) . . ?
O6 C46 H46A 110.0 . . ?
C48 C46 H46A 110.0 . . ?
O6 C46 H46B 110.0 . . ?
C48 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
O7 C47 C52 120.4(6) . . ?
O7 C47 C48 120.5(6) . . ?
C52 C47 C48 119.1(7) . . ?
C49 C48 C47 119.9(7) . . ?
C49 C48 C46 121.9(6) . . ?
C47 C48 C46 118.2(7) . . ?
C48 C49 C50 122.0(7) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 H49 119.0 . . ?
C51 C50 C49 116.4(8) . . ?
C51 C50 C53 123.6(7) . . ?
C49 C50 C53 120.0(7) . . ?
C50 C51 C52 124.1(7) . . ?
C50 C51 H51 118.0 . . ?
C52 C51 H51 118.0 . . ?
C51 C52 C47 118.3(7) . . ?
C51 C52 C57 122.3(6) . . ?
C47 C52 C57 119.1(7) . . ?
C55 C53 C54 110.0(7) . . ?
C55 C53 C50 113.3(7) . . ?
C54 C53 C50 110.7(7) . . ?
C55 C53 C56 108.0(8) . . ?
C54 C53 C56 107.5(7) . . ?
C50 C53 C56 107.1(7) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C52 110.3(5) . . ?
C59 C57 H57A 109.6 . . ?
C52 C57 H57A 109.6 . . ?
C59 C57 H57B 109.6 . . ?
C52 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C63 C58 O8 121.2(6) . . ?
C63 C58 C59 120.2(6) . . ?
O8 C58 C59 118.7(5) . . ?
C60 C59 C58 118.2(6) . . ?
C60 C59 C57 117.9(6) . . ?
C58 C59 C57 123.6(6) . . ?
C59 C60 C61 123.6(7) . . ?
C59 C60 H60 118.2 . . ?
C61 C60 H60 118.2 . . ?
C62 C61 C60 115.8(7) . . ?
C62 C61 C64 124.4(6) . . ?
C60 C61 C64 119.8(7) . . ?
C63 C62 C61 122.6(6) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C58 C63 C62 119.4(6) . . ?
C58 C63 C68 122.3(6) . . ?
C62 C63 C68 118.2(6) . . ?
C65 C64 C61 110.9(6) . . ?
C65 C64 C67 108.2(7) . . ?
C61 C64 C67 112.3(7) . . ?
C65 C64 C66 108.6(7) . . ?
C61 C64 C66 111.1(7) . . ?
C67 C64 C66 105.7(6) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C2 C68 C63 113.4(5) . . ?
C2 C68 H68A 108.9 . . ?
C63 C68 H68A 108.9 . . ?
C2 C68 H68B 108.9 . . ?
C63 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
C70B N1 V1 173.0(7) . . ?
C70 N1 V1 169.5(5) . . ?
N1 C70 C71 121.8(5) . . ?
N1 C70 C75 118.0(5) . . ?
C71 C70 C75 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 Cl1A 118.6(5) . . ?
C72 C73 Cl1A 121.2(5) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
N1 C70B C71B 115.4(10) . . ?
N1 C70B C75B 123.5(10) . . ?
C71B C70B C75B 120.0 . . ?
C70B C71B C72B 120.0 . . ?
C70B C71B H71B 120.0 . . ?
C72B C71B H71B 120.0 . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C72B C73B C74B 120.0 . . ?
C72B C73B Cl1B 115.4(11) . . ?
C74B C73B Cl1B 124.5(11) . . ?
C75B C74B C73B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C74B C75B C70B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C70B C75B H75B 120.0 . . ?
C76B N2 V2 166.5(11) . . ?
C76A N2 V2 174.0(4) . . ?
C77A C76A C81A 120.0 . . ?
C77A C76A N2 117.7(5) . . ?
C81A C76A N2 122.2(5) . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
C80A C79A Cl2A 121.6(5) . . ?
C78A C79A Cl2A 118.4(5) . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C80A C81A C76A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C76A C81A H81A 120.0 . . ?
C1 O1 V1 122.7(4) . . ?
C11 O2 C12 111.7(5) . . ?
C13 O3 V1 130.0(4) . . ?
C24 O4 V1 120.8(3) . . ?
C24 O4 V2 128.5(3) . . ?
V1 O4 V2 108.7(2) . . ?
C35 O5 V2 123.0(4) . . ?
C46 O6 C45 111.5(4) . . ?
C47 O7 V2 127.9(4) . . ?
C58 O8 V2 121.6(3) . . ?
C58 O8 V1 127.4(3) . . ?
V2 O8 V1 108.5(2) . . ?
N1 V1 O3 105.5(2) . . ?
N1 V1 O1 97.8(2) . . ?
O3 V1 O1 102.48(18) . . ?
N1 V1 O4 94.2(2) . . ?
O3 V1 O4 98.63(17) . . ?
O1 V1 O4 151.87(19) . . ?
N1 V1 O8 136.2(2) . . ?
O3 V1 O8 117.3(2) . . ?
O1 V1 O8 82.29(18) . . ?
O4 V1 O8 71.54(16) . . ?
N2 V2 O7 106.4(2) . . ?
N2 V2 O5 98.6(2) . . ?
O7 V2 O5 102.84(17) . . ?
N2 V2 O8 92.33(19) . . ?
O7 V2 O8 98.45(16) . . ?
O5 V2 O8 152.12(18) . . ?
N2 V2 O4 133.2(2) . . ?
O7 V2 O4 119.0(2) . . ?
O5 V2 O4 82.86(17) . . ?
O8 V2 O4 71.09(16) . . ?
N2 C76B C77B 126.6(17) . . ?
N2 C76B C80B 113.4(17) . . ?
C77B C76B C80B 120.0 . . ?
C78B C77B C76B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C77B C78B C79B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C81B C79B C78B 120.0 . . ?
C81B C79B Cl2B 116.5(15) . . ?
C78B C79B Cl2B 123.5(15) . . ?
C80B C81B C79B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C79B C81B H81B 120.0 . . ?
C81B C80B C76B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C76B C80B H80B 120.0 . . ?
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
C1 O1 1.366(6) . ?
C1 C2 1.393(8) . ?
C1 C6 1.407(8) . ?
C2 C3 1.398(7) . ?
C2 C68 1.531(7) . ?
C3 C4 1.402(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(9) . ?
C4 C7 1.563(9) . ?
C5 C6 1.384(8) . ?
C5 H5 0.9500 . ?
C6 C11 1.491(9) . ?
C7 C8B 1.40(2) . ?
C7 C9B 1.47(2) . ?
C7 C10 1.506(14) . ?
C7 C8 1.552(15) . ?
C7 C9 1.574(14) . ?
C7 C10B 1.62(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 O2 1.423(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.442(7) . ?
C12 C14 1.493(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O3 1.359(8) . ?
C13 C18 1.381(9) . ?
C13 C14 1.398(9) . ?
C14 C15 1.380(10) . ?
C15 C16 1.384(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(10) . ?
C16 C19 1.532(12) . ?
C17 C18 1.386(10) . ?
C17 H17 0.9500 . ?
C18 C23 1.547(9) . ?
C19 C21 1.495(12) . ?
C19 C20 1.515(12) . ?
C19 C22 1.524(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.489(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.391(9) . ?
C24 O4 1.396(7) . ?
C24 C25 1.405(9) . ?
C25 C26 1.372(9) . ?
C26 C27 1.398(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(10) . ?
C27 C30 1.544(11) . ?
C28 C29 1.395(9) . ?
C28 H28 0.9500 . ?
C29 C34 1.497(9) . ?
C30 C33 1.519(13) . ?
C30 C31 1.565(11) . ?
C30 C32 1.578(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 C36 1.545(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O5 1.369(6) . ?
C35 C40 1.391(8) . ?
C35 C36 1.405(8) . ?
C36 C37 1.375(8) . ?
C37 C38 1.407(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(8) . ?
C38 C41 1.519(8) . ?
C39 C40 1.389(8) . ?
C39 H39 0.9500 . ?
C40 C45 1.501(8) . ?
C41 C42 1.513(10) . ?
C41 C43 1.539(8) . ?
C41 C44 1.543(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O6 1.451(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O6 1.415(6) . ?
C46 C48 1.503(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O7 1.356(7) . ?
C47 C52 1.401(8) . ?
C47 C48 1.421(9) . ?
C48 C49 1.373(9) . ?
C49 C50 1.407(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(9) . ?
C50 C53 1.546(10) . ?
C51 C52 1.387(9) . ?
C51 H51 0.9500 . ?
C52 C57 1.524(8) . ?
C53 C55 1.522(10) . ?
C53 C54 1.532(10) . ?
C53 C56 1.553(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.511(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.386(8) . ?
C58 O8 1.387(7) . ?
C58 C59 1.402(8) . ?
C59 C60 1.381(9) . ?
C60 C61 1.401(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.392(9) . ?
C61 C64 1.529(10) . ?
C62 C63 1.388(8) . ?
C62 H62 0.9500 . ?
C63 C68 1.535(8) . ?
C64 C65 1.518(10) . ?
C64 C67 1.531(10) . ?
C64 C66 1.541(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
N1 C70B 1.367(12) . ?
N1 C70 1.374(7) . ?
N1 V1 1.665(5) . ?
C70 C71 1.3900 . ?
C70 C75 1.3900 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 Cl1A 1.722(11) . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
Cl1B C73B 1.75(2) . ?
C70B C71B 1.3900 . ?
C70B C75B 1.3900 . ?
C71B C72B 1.3900 . ?
C71B H71B 0.9500 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.3900 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B H75B 0.9500 . ?
N2 C76B 1.321(18) . ?
N2 C76A 1.401(7) . ?
N2 V2 1.646(5) . ?
C76A C77A 1.3900 . ?
C76A C81A 1.3900 . ?
C77A C78A 1.3900 . ?
C77A H77A 0.9500 . ?
C78A C79A 1.3900 . ?
C78A H78A 0.9500 . ?
C79A C80A 1.3900 . ?
C79A Cl2A 1.706(6) . ?
C80A C81A 1.3900 . ?
C80A H80A 0.9500 . ?
C81A H81A 0.9500 . ?
O1 V1 1.826(4) . ?
O3 V1 1.782(4) . ?
O4 V1 2.010(4) . ?
O4 V2 2.041(5) . ?
O5 V2 1.836(4) . ?
O7 V2 1.794(4) . ?
O8 V2 2.023(3) . ?
O8 V1 2.033(4) . ?
Cl2B C79B 1.78(2) . ?
C76B C77B 1.3900 . ?
C76B C80B 1.3900 . ?
C77B C78B 1.3900 . ?
C77B H77B 0.9500 . ?
C78B C79B 1.3900 . ?
C78B H78B 0.9500 . ?
C79B C81B 1.3900 . ?
C81B C80B 1.3900 . ?
C81B H81B 0.9500 . ?
C80B H80B 0.9500 . ?
