#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/80/4318048.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_4318048
loop_
_publ_author_name
'Christopher J. Chang'
'Yongqi Deng'
'Shie-Ming Peng'
'Gene-Hsiang Lee'
'Chen-Yu Yeh'
'Daniel G. Nocera'
_publ_section_title
;
 A Convergent Synthetic Approach Using Sterically Demanding
 Aryldipyrrylmethanes for Tuning the Pocket Sizes of Cofacial
 Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3008
_journal_page_last               3016
_journal_paper_doi               10.1021/ic025507k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C97 H106 Cl4 N8 O5'
_chemical_formula_weight         1605.70
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.826(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.8353(12)
_cell_length_b                   17.1139(7)
_cell_length_c                   17.5978(7)
_cell_measurement_reflns_used    8872
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.14
_cell_volume                     8581.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43593
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.8316
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         17101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1048P)²+6.8196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2095
_reflns_number_gt                12033
_reflns_number_total             17101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025507k_1.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4318048
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74936(6) 0.73517(10) 0.48668(11) 0.0331(4) Uani 1 1 d . . .
O2 O 0.58525(7) 0.22366(12) 0.68182(12) 0.0450(5) Uani 1 1 d . . .
O3 O 0.59554(9) 0.12000(13) 0.44037(13) 0.0543(6) Uani 1 1 d . . .
O4 O 0.90315(9) 0.12710(12) 0.55278(12) 0.0527(6) Uani 1 1 d . . .
O5 O 0.91215(8) 0.22640(12) 0.30939(12) 0.0472(5) Uani 1 1 d . . .
N1 N 0.70933(8) 0.50754(13) 0.54580(14) 0.0334(5) Uani 1 1 d . . .
H1 H 0.6880(10) 0.4922(16) 0.5240(15) 0.020(7) Uiso 1 1 d . . .
N2 N 0.61917(7) 0.54596(11) 0.48063(12) 0.0272(4) Uani 1 1 d . . .
N3 N 0.58448(8) 0.37567(12) 0.48384(12) 0.0297(5) Uani 1 1 d . . .
H3 H 0.6093(11) 0.3915(17) 0.4924(17) 0.031(8) Uiso 1 1 d . . .
N4 N 0.67453(7) 0.33569(12) 0.54665(12) 0.0309(5) Uani 1 1 d . . .
N5 N 0.87871(7) 0.55123(11) 0.50732(12) 0.0268(4) Uani 1 1 d . . .
N6 N 0.79277(8) 0.51544(12) 0.42256(14) 0.0327(5) Uani 1 1 d . . .
H6 H 0.8145(10) 0.4994(16) 0.4535(16) 0.030(8) Uiso 1 1 d . . .
N7 N 0.82501(7) 0.34376(12) 0.43146(13) 0.0311(5) Uani 1 1 d . . .
N8 N 0.91248(8) 0.38054(12) 0.50789(13) 0.0290(5) Uani 1 1 d . . .
H8 H 0.8873(10) 0.3967(16) 0.4953(15) 0.024(7) Uiso 1 1 d . . .
C1 C 0.74827(9) 0.46719(16) 0.57787(16) 0.0354(6) Uani 1 1 d . . .
C2 C 0.78007(9) 0.52414(16) 0.61642(17) 0.0383(6) Uani 1 1 d . . .
C3 C 0.75814(9) 0.59564(16) 0.61081(16) 0.0365(6) Uani 1 1 d . . .
C4 C 0.71354(9) 0.58578(14) 0.56220(15) 0.0317(6) Uani 1 1 d . . .
C5 C 0.67960(9) 0.64076(14) 0.53205(15) 0.0292(5) Uani 1 1 d . . .
C6 C 0.63712(8) 0.61985(14) 0.48408(14) 0.0272(5) Uani 1 1 d . . .
C7 C 0.60599(9) 0.67329(14) 0.43392(15) 0.0299(5) Uani 1 1 d . . .
C8 C 0.56815(9) 0.62971(14) 0.40402(14) 0.0306(5) Uani 1 1 d . . .
C9 C 0.57664(9) 0.55101(14) 0.43472(14) 0.0284(5) Uani 1 1 d . . .
C10 C 0.54345(9) 0.49118(15) 0.42196(14) 0.0303(5) Uani 1 1 d . . .
H10A H 0.5145 0.5054 0.3918 0.036 Uiso 1 1 calc R . .
C11 C 0.54642(8) 0.41400(15) 0.44668(14) 0.0287(5) Uani 1 1 d . . .
C12 C 0.50794(9) 0.35961(15) 0.43883(15) 0.0307(5) Uani 1 1 d . . .
C13 C 0.52412(9) 0.29068(15) 0.47347(15) 0.0322(6) Uani 1 1 d . . .
C14 C 0.57355(9) 0.30065(14) 0.50184(14) 0.0294(5) Uani 1 1 d . . .
C15 C 0.60696(9) 0.24711(14) 0.53762(15) 0.0307(5) Uani 1 1 d . . .
C16 C 0.65555(9) 0.26295(14) 0.55429(14) 0.0295(5) Uani 1 1 d . . .
C17 C 0.69292(9) 0.20636(14) 0.58005(15) 0.0318(6) Uani 1 1 d . . .
C18 C 0.73408(9) 0.24574(15) 0.58638(15) 0.0317(6) Uani 1 1 d . . .
C19 C 0.72170(9) 0.32718(15) 0.56778(15) 0.0317(6) Uani 1 1 d . . .
C20 C 0.75457(9) 0.38736(16) 0.58103(16) 0.0362(6) Uani 1 1 d . . .
H20A H 0.7862 0.3707 0.5943 0.043 Uiso 1 1 calc R . .
C21 C 0.91879(8) 0.55473(14) 0.55912(14) 0.0274(5) Uani 1 1 d . . .
C22 C 0.92614(9) 0.63311(14) 0.59146(15) 0.0300(5) Uani 1 1 d . . .
C23 C 0.89054(9) 0.67812(14) 0.55572(15) 0.0291(5) Uani 1 1 d . . .
C24 C 0.86155(8) 0.62609(14) 0.50104(14) 0.0280(5) Uani 1 1 d . . .
C25 C 0.82245(9) 0.64771(14) 0.44616(14) 0.0286(5) Uani 1 1 d . . .
C26 C 0.79071(9) 0.59392(15) 0.40740(16) 0.0333(6) Uani 1 1 d . . .
C27 C 0.75117(11) 0.60632(17) 0.34768(19) 0.0461(7) Uani 1 1 d . . .
C28 C 0.73008(11) 0.53524(17) 0.33095(19) 0.0489(8) Uani 1 1 d . . .
C29 C 0.75651(10) 0.47742(16) 0.37952(18) 0.0414(7) Uani 1 1 d . . .
C30 C 0.74801(10) 0.39755(16) 0.37882(18) 0.0431(7) Uani 1 1 d . . .
H30A H 0.7170 0.3824 0.3574 0.052 Uiso 1 1 calc R . .
C31 C 0.77808(9) 0.33642(15) 0.40476(16) 0.0350(6) Uani 1 1 d . . .
C32 C 0.76461(9) 0.25421(15) 0.39553(15) 0.0337(6) Uani 1 1 d . . .
C33 C 0.80488(9) 0.21262(15) 0.41097(15) 0.0319(6) Uani 1 1 d . . .
C34 C 0.84260(9) 0.26950(14) 0.43287(14) 0.0285(5) Uani 1 1 d . . .
C35 C 0.89103(9) 0.25224(14) 0.45301(14) 0.0298(5) Uani 1 1 d . . .
C36 C 0.92389(9) 0.30575(14) 0.48987(15) 0.0299(5) Uani 1 1 d . . .
C37 C 0.97304(9) 0.29532(15) 0.52108(15) 0.0316(6) Uani 1 1 d . . .
C38 C 0.98841(9) 0.36345(15) 0.55751(15) 0.0311(5) Uani 1 1 d . . .
C39 C 0.95001(8) 0.41812(14) 0.54830(14) 0.0283(5) Uani 1 1 d . . .
C40 C 0.95176(8) 0.49461(14) 0.57499(14) 0.0292(5) Uani 1 1 d . . .
H40A H 0.9794 0.5081 0.6090 0.035 Uiso 1 1 calc R . .
C41 C 0.68480(9) 0.72507(14) 0.55237(15) 0.0308(5) Uani 1 1 d . . .
C42 C 0.65332(10) 0.75940(16) 0.59398(16) 0.0379(6) Uani 1 1 d . . .
H42A H 0.6319 0.7275 0.6159 0.045 Uiso 1 1 calc R . .
C43 C 0.65256(10) 0.84014(17) 0.60425(17) 0.0426(7) Uani 1 1 d . . .
H43A H 0.6310 0.8630 0.6335 0.051 Uiso 1 1 calc R . .
C44 C 0.68313(10) 0.88626(16) 0.57175(16) 0.0376(6) Uani 1 1 d . . .
H44A H 0.6815 0.9414 0.5772 0.045 Uiso 1 1 calc R . .
C45 C 0.71655(9) 0.85452(14) 0.53087(15) 0.0311(5) Uani 1 1 d . . .
C46 C 0.74872(9) 0.90699(14) 0.49247(15) 0.0325(6) Uani 1 1 d . . .
C47 C 0.78193(9) 0.85848(14) 0.45234(15) 0.0319(6) Uani 1 1 d . . .
C48 C 0.81578(10) 0.89452(16) 0.41544(17) 0.0406(7) Uani 1 1 d . . .
H48A H 0.8166 0.9499 0.4128 0.049 Uiso 1 1 calc R . .
C49 C 0.84805(11) 0.85154(17) 0.38277(19) 0.0474(7) Uani 1 1 d . . .
H49A H 0.8693 0.8771 0.3548 0.057 Uiso 1 1 calc R . .
C50 C 0.84932(10) 0.77082(17) 0.39088(17) 0.0407(7) Uani 1 1 d . . .
H50A H 0.8725 0.7414 0.3705 0.049 Uiso 1 1 calc R . .
C51 C 0.81705(9) 0.73294(14) 0.42855(15) 0.0308(5) Uani 1 1 d . . .
C52 C 0.78230(8) 0.77747(14) 0.45528(15) 0.0289(5) Uani 1 1 d . . .
C53 C 0.71733(9) 0.77350(14) 0.52362(15) 0.0293(5) Uani 1 1 d . . .
C54 C 0.77839(11) 0.95743(16) 0.55431(18) 0.0444(7) Uani 1 1 d . . .
H54A H 0.7976 0.9234 0.5914 0.067 Uiso 1 1 calc R . .
H54B H 0.7576 0.9890 0.5810 0.067 Uiso 1 1 calc R . .
H54C H 0.7989 0.9919 0.5298 0.067 Uiso 1 1 calc R . .
C55 C 0.71816(11) 0.95874(17) 0.43370(19) 0.0460(7) Uani 1 1 d . . .
H55A H 0.6996 0.9257 0.3949 0.069 Uiso 1 1 calc R . .
H55B H 0.7383 0.9934 0.4087 0.069 Uiso 1 1 calc R . .
H55C H 0.6971 0.9902 0.4600 0.069 Uiso 1 1 calc R . .
C56 C 0.82681(10) 0.50453(18) 0.66248(18) 0.0453(7) Uani 1 1 d . . .
H56A H 0.8472 0.5514 0.6668 0.054 Uiso 1 1 calc R . .
H56B H 0.8422 0.4633 0.6358 0.054 Uiso 1 1 calc R . .
C57 C 0.82119(13) 0.4767(2) 0.74144(19) 0.0586(9) Uani 1 1 d . . .
H57A H 0.8521 0.4643 0.7705 0.088 Uiso 1 1 calc R . .
H57B H 0.8014 0.4298 0.7372 0.088 Uiso 1 1 calc R . .
H57C H 0.8064 0.5178 0.7682 0.088 Uiso 1 1 calc R . .
C58 C 0.77653(11) 0.66736(17) 0.65397(19) 0.0488(8) Uani 1 1 d . . .
H58A H 0.8078 0.6566 0.6825 0.073 Uiso 1 1 calc R . .
H58B H 0.7553 0.6822 0.6900 0.073 Uiso 1 1 calc R . .
H58C H 0.7785 0.7102 0.6176 0.073 Uiso 1 1 calc R . .
C59 C 0.61508(10) 0.75604(15) 0.41083(17) 0.0404(7) Uani 1 1 d . . .
H59A H 0.5876 0.7758 0.3765 0.061 Uiso 1 1 calc R . .
H59B H 0.6425 0.7571 0.3841 0.061 Uiso 1 1 calc R . .
H59C H 0.6211 0.7890 0.4569 0.061 Uiso 1 1 calc R . .
C60 C 0.52605(10) 0.65513(16) 0.34860(17) 0.0402(7) Uani 1 1 d . . .
H60A H 0.5247 0.7129 0.3480 0.048 Uiso 1 1 calc R . .
H60B H 0.4974 0.6358 0.3671 0.048 Uiso 1 1 calc R . .
C61 C 0.52605(13) 0.6261(2) 0.26692(18) 0.0574(9) Uani 1 1 d . . .
H61A H 0.4978 0.6448 0.2339 0.086 Uiso 1 1 calc R . .
H61B H 0.5265 0.5689 0.2666 0.086 Uiso 1 1 calc R . .
H61C H 0.5539 0.6460 0.2476 0.086 Uiso 1 1 calc R . .
C62 C 0.45934(9) 0.37685(16) 0.39901(16) 0.0350(6) Uani 1 1 d . . .
H62A H 0.4531 0.4334 0.4033 0.042 Uiso 1 1 calc R . .
H62B H 0.4365 0.3483 0.4254 0.042 Uiso 1 1 calc R . .
C63 C 0.45179(11) 0.3541(2) 0.31462(19) 0.0572(9) Uani 1 1 d . . .
H63A H 0.4196 0.3668 0.2915 0.086 Uiso 1 1 calc R . .
H63B H 0.4571 0.2978 0.3100 0.086 Uiso 1 1 calc R . .
H63C H 0.4738 0.3829 0.2879 0.086 Uiso 1 1 calc R . .
C64 C 0.49413(10) 0.21967(17) 0.4773(2) 0.0458(7) Uani 1 1 d . . .
H64A H 0.4619 0.2313 0.4536 0.069 Uiso 1 1 calc R . .
H64B H 0.4945 0.2048 0.5312 0.069 Uiso 1 1 calc R . .
H64C H 0.5064 0.1765 0.4497 0.069 Uiso 1 1 calc R . .
C65 C 0.68854(11) 0.12081(16) 0.5954(2) 0.0517(8) Uani 1 1 d . . .
H65A H 0.7198 0.0986 0.6120 0.078 Uiso 1 1 calc R . .
H65B H 0.6739 0.0945 0.5483 0.078 Uiso 1 1 calc R . .
H65C H 0.6691 0.1133 0.6359 0.078 Uiso 1 1 calc R . .
C66 C 0.78284(10) 0.21427(16) 0.60906(16) 0.0378(6) Uani 1 1 d . . .
H66A H 0.8051 0.2480 0.5865 0.045 Uiso 1 1 calc R . .
H66B H 0.7844 0.1614 0.5869 0.045 Uiso 1 1 calc R . .
C67 C 0.79842(11) 0.2096(2) 0.6958(2) 0.0561(9) Uani 1 1 d . . .
H67A H 0.8303 0.1883 0.7063 0.084 Uiso 1 1 calc R . .
H67B H 0.7770 0.1754 0.7186 0.084 Uiso 1 1 calc R . .
H67C H 0.7980 0.2620 0.7181 0.084 Uiso 1 1 calc R . .
C68 C 0.96532(10) 0.65664(16) 0.65363(17) 0.0397(6) Uani 1 1 d . . .
H68A H 0.9674 0.7144 0.6552 0.048 Uiso 1 1 calc R . .
H68B H 0.9953 0.6363 0.6406 0.048 Uiso 1 1 calc R . .
C69 C 0.95921(15) 0.6272(2) 0.73240(19) 0.0657(10) Uani 1 1 d . . .
H69A H 0.9857 0.6448 0.7703 0.099 Uiso 1 1 calc R . .
H69B H 0.9581 0.5700 0.7319 0.099 Uiso 1 1 calc R . .
H69C H 0.9299 0.6477 0.7461 0.099 Uiso 1 1 calc R . .
C70 C 0.88296(10) 0.76225(15) 0.57588(17) 0.0388(6) Uani 1 1 d . . .
H70A H 0.9088 0.7796 0.6150 0.058 Uiso 1 1 calc R . .
H70B H 0.8532 0.7672 0.5960 0.058 Uiso 1 1 calc R . .
H70C H 0.8819 0.7947 0.5298 0.058 Uiso 1 1 calc R . .
C71 C 0.73625(14) 0.68035(19) 0.3055(2) 0.0630(10) Uani 1 1 d . . .
H71A H 0.7077 0.6707 0.2687 0.095 Uiso 1 1 calc R . .
H71B H 0.7613 0.6983 0.2779 0.095 Uiso 1 1 calc R . .
H71C H 0.7300 0.7205 0.3423 0.095 Uiso 1 1 calc R . .
C72 C 0.68931(12) 0.5162(2) 0.2678(2) 0.0559(8) Uani 1 1 d . . .
H72A H 0.6921 0.5471 0.2213 0.067 Uiso 1 1 calc R . .
H72B H 0.6902 0.4601 0.2543 0.067 Uiso 1 1 calc R . .
C73 C 0.64497(17) 0.5340(4) 0.2939(3) 0.117(2) Uani 1 1 d . . .
H73A H 0.6189 0.5213 0.2531 0.175 Uiso 1 1 calc R . .
H73B H 0.6439 0.5897 0.3064 0.175 Uiso 1 1 calc R . .
H73C H 0.6422 0.5030 0.3398 0.175 Uiso 1 1 calc R . .
C74 C 0.71512(10) 0.22418(16) 0.37413(17) 0.0406(6) Uani 1 1 d . . .
H74A H 0.6931 0.2634 0.3895 0.049 Uiso 1 1 calc R . .
H74B H 0.7116 0.1757 0.4035 0.049 Uiso 1 1 calc R . .
C75 C 0.70170(12) 0.2071(2) 0.2889(2) 0.0638(10) Uani 1 1 d . . .
H75A H 0.6694 0.1876 0.2789 0.096 Uiso 1 1 calc R . .
H75B H 0.7230 0.1676 0.2733 0.096 Uiso 1 1 calc R . .
H75C H 0.7041 0.2552 0.2594 0.096 Uiso 1 1 calc R . .
C76 C 0.80786(11) 0.12545(16) 0.41213(19) 0.0453(7) Uani 1 1 d . . .
H76A H 0.7768 0.1033 0.3939 0.068 Uiso 1 1 calc R . .
H76B H 0.8187 0.1076 0.4648 0.068 Uiso 1 1 calc R . .
H76C H 0.8300 0.1082 0.3785 0.068 Uiso 1 1 calc R . .
C77 C 1.00339(10) 0.22474(16) 0.5174(2) 0.0442(7) Uani 1 1 d . . .
H77A H 1.0352 0.2359 0.5436 0.066 Uiso 1 1 calc R . .
H77B H 1.0045 0.2115 0.4635 0.066 Uiso 1 1 calc R . .
H77C H 0.9903 0.1807 0.5427 0.066 Uiso 1 1 calc R . .
C78 C 1.03634(9) 0.38047(16) 0.60038(16) 0.0348(6) Uani 1 1 d . . .
H78A H 1.0423 0.4373 0.5982 0.042 Uiso 1 1 calc R . .
H78B H 1.0599 0.3536 0.5743 0.042 Uiso 1 1 calc R . .
C79 C 1.04287(11) 0.3550(2) 0.68389(19) 0.0549(8) Uani 1 1 d . . .
H79A H 1.0748 0.3679 0.7086 0.082 Uiso 1 1 calc R . .
H79B H 1.0380 0.2985 0.6866 0.082 Uiso 1 1 calc R . .
H79C H 1.0201 0.3822 0.7105 0.082 Uiso 1 1 calc R . .
C80 C 0.58873(9) 0.16987(15) 0.56092(16) 0.0340(6) Uani 1 1 d . . .
C81 C 0.58238(10) 0.10676(16) 0.51070(17) 0.0407(6) Uani 1 1 d . . .
C82 C 0.56411(11) 0.03628(17) 0.5326(2) 0.0521(8) Uani 1 1 d . . .
H82A H 0.5597 -0.0064 0.4977 0.063 Uiso 1 1 calc R . .
C83 C 0.55258(12) 0.02936(19) 0.6050(2) 0.0558(9) Uani 1 1 d . . .
H83A H 0.5401 -0.0187 0.6199 0.067 Uiso 1 1 calc R . .
C84 C 0.55866(11) 0.09022(18) 0.65675(19) 0.0478(7) Uani 1 1 d . . .
H84A H 0.5504 0.0845 0.7067 0.057 Uiso 1 1 calc R . .
C85 C 0.57723(10) 0.16056(16) 0.63465(17) 0.0388(6) Uani 1 1 d . . .
C86 C 0.59294(15) 0.0564(2) 0.3883(2) 0.0699(11) Uani 1 1 d . . .
H86A H 0.6034 0.0735 0.3405 0.105 Uiso 1 1 calc R . .
H86B H 0.5604 0.0379 0.3769 0.105 Uiso 1 1 calc R . .
H86C H 0.6131 0.0139 0.4113 0.105 Uiso 1 1 calc R . .
C87 C 0.57826(14) 0.2156(2) 0.7599(2) 0.0610(9) Uani 1 1 d . . .
H87A H 0.5854 0.2653 0.7869 0.091 Uiso 1 1 calc R . .
H87B H 0.5991 0.1748 0.7849 0.091 Uiso 1 1 calc R . .
H87C H 0.5455 0.2012 0.7617 0.091 Uiso 1 1 calc R . .
C88 C 0.90918(9) 0.17444(15) 0.43139(16) 0.0334(6) Uani 1 1 d . . .
C89 C 0.91617(10) 0.11248(16) 0.48262(17) 0.0396(6) Uani 1 1 d . . .
C90 C 0.93509(12) 0.04218(17) 0.4625(2) 0.0509(8) Uani 1 1 d . . .
H90A H 0.9399 0.0003 0.4983 0.061 Uiso 1 1 calc R . .
C91 C 0.94686(12) 0.03391(18) 0.3900(2) 0.0541(8) Uani 1 1 d . . .
H91A H 0.9599 -0.0141 0.3762 0.065 Uiso 1 1 calc R . .
C92 C 0.94016(11) 0.09385(18) 0.33727(19) 0.0466(7) Uani 1 1 d . . .
H92A H 0.9487 0.0874 0.2876 0.056 Uiso 1 1 calc R . .
C93 C 0.92071(10) 0.16403(16) 0.35744(17) 0.0380(6) Uani 1 1 d . . .
C94 C 0.90538(17) 0.0641(2) 0.6057(2) 0.0753(12) Uani 1 1 d . . .
H94A H 0.8948 0.0820 0.6532 0.113 Uiso 1 1 calc R . .
H94B H 0.9378 0.0453 0.6175 0.113 Uiso 1 1 calc R . .
H94C H 0.8850 0.0216 0.5831 0.113 Uiso 1 1 calc R . .
C95 C 0.92197(15) 0.2185(2) 0.2329(2) 0.0665(10) Uani 1 1 d . . .
H95A H 0.9143 0.2674 0.2048 0.100 Uiso 1 1 calc R . .
H95B H 0.9031 0.1759 0.2069 0.100 Uiso 1 1 calc R . .
H95C H 0.9554 0.2068 0.2342 0.100 Uiso 1 1 calc R . .
C96 C 0.36031(11) 0.5303(2) 0.33725(18) 0.0488(7) Uani 1 1 d . . .
H96A H 0.3679 0.4957 0.3825 0.059 Uiso 1 1 calc R . .
H96B H 0.3401 0.5730 0.3513 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.41222(3) 0.57027(6) 0.31450(5) 0.0640(3) Uani 1 1 d . . .
Cl2 Cl 0.32944(4) 0.47696(8) 0.26164(6) 0.0877(4) Uani 1 1 d . . .
C97 C 0.86938(11) 1.0285(2) 0.82326(18) 0.0504(8) Uani 1 1 d . . .
H97A H 0.8489 1.0710 0.8368 0.060 Uiso 1 1 calc R . .
H97B H 0.8754 0.9925 0.8678 0.060 Uiso 1 1 calc R . .
Cl3 Cl 0.92254(3) 1.06834(6) 0.80616(5) 0.0631(3) Uani 1 1 d . . .
Cl4 Cl 0.84008(4) 0.97752(8) 0.74401(6) 0.0824(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C53 O1 C52 119.61(19) . . ?
C85 O2 C87 118.4(2) . . ?
C81 O3 C86 117.6(3) . . ?
C89 O4 C94 117.6(3) . . ?
C93 O5 C95 118.0(2) . . ?
C1 N1 C4 111.5(2) . . ?
C9 N2 C6 105.5(2) . . ?
C11 N3 C14 111.5(2) . . ?
C19 N4 C16 105.8(2) . . ?
C21 N5 C24 105.78(19) . . ?
C29 N6 C26 110.8(2) . . ?
C34 N7 C31 105.4(2) . . ?
C39 N8 C36 111.2(2) . . ?
N1 C1 C20 127.8(2) . . ?
N1 C1 C2 106.1(2) . . ?
C20 C1 C2 125.7(2) . . ?
C3 C2 C1 108.5(2) . . ?
C3 C2 C56 127.1(3) . . ?
C1 C2 C56 124.0(3) . . ?
C2 C3 C4 107.3(2) . . ?
C2 C3 C58 124.8(2) . . ?
C4 C3 C58 127.7(2) . . ?
N1 C4 C5 122.8(2) . . ?
N1 C4 C3 106.3(2) . . ?
C5 C4 C3 130.8(2) . . ?
C4 C5 C6 122.9(2) . . ?
C4 C5 C41 121.4(2) . . ?
C6 C5 C41 115.6(2) . . ?
N2 C6 C5 123.1(2) . . ?
N2 C6 C7 110.9(2) . . ?
C5 C6 C7 126.0(2) . . ?
C8 C7 C6 105.7(2) . . ?
C8 C7 C59 125.0(2) . . ?
C6 C7 C59 128.9(2) . . ?
C7 C8 C9 106.5(2) . . ?
C7 C8 C60 127.9(2) . . ?
C9 C8 C60 125.6(2) . . ?
N2 C9 C10 125.5(2) . . ?
N2 C9 C8 111.3(2) . . ?
C10 C9 C8 123.1(2) . . ?
C11 C10 C9 129.7(2) . . ?
N3 C11 C10 128.1(2) . . ?
N3 C11 C12 106.8(2) . . ?
C10 C11 C12 125.1(2) . . ?
C13 C12 C11 107.9(2) . . ?
C13 C12 C62 127.3(2) . . ?
C11 C12 C62 124.8(2) . . ?
C12 C13 C14 107.5(2) . . ?
C12 C13 C64 123.8(2) . . ?
C14 C13 C64 128.7(2) . . ?
N3 C14 C15 123.2(2) . . ?
N3 C14 C13 106.3(2) . . ?
C15 C14 C13 130.4(2) . . ?
C14 C15 C16 123.9(2) . . ?
C14 C15 C80 116.8(2) . . ?
C16 C15 C80 119.3(2) . . ?
N4 C16 C15 123.4(2) . . ?
N4 C16 C17 110.1(2) . . ?
C15 C16 C17 126.5(2) . . ?
C18 C17 C16 106.8(2) . . ?
C18 C17 C65 124.6(2) . . ?
C16 C17 C65 128.5(2) . . ?
C17 C18 C19 106.0(2) . . ?
C17 C18 C66 128.1(2) . . ?
C19 C18 C66 126.0(2) . . ?
N4 C19 C20 126.3(2) . . ?
N4 C19 C18 111.2(2) . . ?
C20 C19 C18 122.0(2) . . ?
C1 C20 C19 130.0(2) . . ?
N5 C21 C40 125.7(2) . . ?
N5 C21 C22 111.1(2) . . ?
C40 C21 C22 123.0(2) . . ?
C23 C22 C21 106.6(2) . . ?
C23 C22 C68 128.0(2) . . ?
C21 C22 C68 125.3(2) . . ?
C22 C23 C24 105.8(2) . . ?
C22 C23 C70 124.0(2) . . ?
C24 C23 C70 130.0(2) . . ?
N5 C24 C25 122.6(2) . . ?
N5 C24 C23 110.5(2) . . ?
C25 C24 C23 126.9(2) . . ?
C26 C25 C24 123.6(2) . . ?
C26 C25 C51 120.1(2) . . ?
C24 C25 C51 116.3(2) . . ?
N6 C26 C25 123.0(2) . . ?
N6 C26 C27 107.0(2) . . ?
C25 C26 C27 130.0(2) . . ?
C28 C27 C26 107.5(3) . . ?
C28 C27 C71 124.0(3) . . ?
C26 C27 C71 128.3(3) . . ?
C27 C28 C29 107.7(3) . . ?
C27 C28 C72 127.9(3) . . ?
C29 C28 C72 124.2(3) . . ?
N6 C29 C30 126.6(3) . . ?
N6 C29 C28 107.0(2) . . ?
C30 C29 C28 126.3(3) . . ?
C29 C30 C31 129.6(3) . . ?
N7 C31 C30 125.3(2) . . ?
N7 C31 C32 111.0(2) . . ?
C30 C31 C32 123.1(2) . . ?
C33 C32 C31 106.2(2) . . ?
C33 C32 C74 128.3(2) . . ?
C31 C32 C74 125.5(2) . . ?
C32 C33 C34 106.4(2) . . ?
C32 C33 C76 125.0(2) . . ?
C34 C33 C76 128.3(2) . . ?
N7 C34 C35 123.1(2) . . ?
N7 C34 C33 110.7(2) . . ?
C35 C34 C33 126.1(2) . . ?
C36 C35 C34 123.3(2) . . ?
C36 C35 C88 117.3(2) . . ?
C34 C35 C88 119.3(2) . . ?
N8 C36 C35 123.2(2) . . ?
N8 C36 C37 106.4(2) . . ?
C35 C36 C37 130.3(2) . . ?
C38 C37 C36 107.4(2) . . ?
C38 C37 C77 123.8(2) . . ?
C36 C37 C77 128.7(2) . . ?
C37 C38 C39 108.2(2) . . ?
C37 C38 C78 127.4(2) . . ?
C39 C38 C78 124.4(2) . . ?
N8 C39 C40 127.3(2) . . ?
N8 C39 C38 106.7(2) . . ?
C40 C39 C38 125.9(2) . . ?
C39 C40 C21 129.6(2) . . ?
C42 C41 C53 118.0(2) . . ?
C42 C41 C5 119.3(2) . . ?
C53 C41 C5 122.3(2) . . ?
C41 C42 C43 121.0(3) . . ?
C44 C43 C42 119.5(3) . . ?
C43 C44 C45 121.9(3) . . ?
C53 C45 C44 117.1(2) . . ?
C53 C45 C46 121.8(2) . . ?
C44 C45 C46 121.0(2) . . ?
C47 C46 C45 110.7(2) . . ?
C47 C46 C55 109.9(2) . . ?
C45 C46 C55 108.3(2) . . ?
C47 C46 C54 108.2(2) . . ?
C45 C46 C54 109.1(2) . . ?
C55 C46 C54 110.6(2) . . ?
C52 C47 C48 117.2(2) . . ?
C52 C47 C46 122.0(2) . . ?
C48 C47 C46 120.6(2) . . ?
C49 C48 C47 121.5(3) . . ?
C48 C49 C50 119.8(3) . . ?
C51 C50 C49 120.4(3) . . ?
C50 C51 C52 118.4(2) . . ?
C50 C51 C25 120.0(2) . . ?
C52 C51 C25 121.3(2) . . ?
O1 C52 C47 122.6(2) . . ?
O1 C52 C51 115.0(2) . . ?
C47 C52 C51 122.3(2) . . ?
O1 C53 C45 122.7(2) . . ?
O1 C53 C41 115.0(2) . . ?
C45 C53 C41 122.3(2) . . ?
C2 C56 C57 110.8(3) . . ?
C8 C60 C61 113.7(3) . . ?
C12 C62 C63 113.0(2) . . ?
C18 C66 C67 113.9(2) . . ?
C22 C68 C69 113.5(3) . . ?
C73 C72 C28 110.0(3) . . ?
C32 C74 C75 113.6(3) . . ?
C38 C78 C79 113.6(2) . . ?
C81 C80 C85 118.4(2) . . ?
C81 C80 C15 121.8(2) . . ?
C85 C80 C15 119.8(2) . . ?
O3 C81 C80 114.8(2) . . ?
O3 C81 C82 124.2(3) . . ?
C80 C81 C82 121.0(3) . . ?
C83 C82 C81 119.1(3) . . ?
C82 C83 C84 121.7(3) . . ?
C83 C84 C85 118.9(3) . . ?
O2 C85 C84 123.4(3) . . ?
O2 C85 C80 115.7(2) . . ?
C84 C85 C80 120.9(3) . . ?
C89 C88 C93 118.3(2) . . ?
C89 C88 C35 122.4(2) . . ?
C93 C88 C35 119.3(2) . . ?
O4 C89 C88 114.5(2) . . ?
O4 C89 C90 124.2(3) . . ?
C88 C89 C90 121.3(3) . . ?
C91 C90 C89 119.2(3) . . ?
C90 C91 C92 121.3(3) . . ?
C91 C92 C93 119.4(3) . . ?
O5 C93 C92 124.0(3) . . ?
O5 C93 C88 115.5(2) . . ?
C92 C93 C88 120.5(3) . . ?
Cl2 C96 Cl1 112.68(18) . . ?
Cl3 C97 Cl4 112.78(18) . . ?
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 C53 1.375(3) . ?
O1 C52 1.376(3) . ?
O2 C85 1.360(4) . ?
O2 C87 1.426(4) . ?
O3 C81 1.368(4) . ?
O3 C86 1.417(4) . ?
O4 C89 1.368(4) . ?
O4 C94 1.420(4) . ?
O5 C93 1.361(3) . ?
O5 C95 1.425(4) . ?
N1 C1 1.365(3) . ?
N1 C4 1.371(3) . ?
N2 C9 1.364(3) . ?
N2 C6 1.364(3) . ?
N3 C11 1.357(3) . ?
N3 C14 1.371(3) . ?
N4 C19 1.362(3) . ?
N4 C16 1.375(3) . ?
N5 C21 1.359(3) . ?
N5 C24 1.372(3) . ?
N6 C29 1.359(3) . ?
N6 C26 1.369(3) . ?
N7 C34 1.367(3) . ?
N7 C31 1.368(3) . ?
N8 C39 1.362(3) . ?
N8 C36 1.371(3) . ?
C1 C20 1.378(4) . ?
C1 C2 1.435(4) . ?
C2 C3 1.374(4) . ?
C2 C56 1.500(4) . ?
C3 C4 1.441(4) . ?
C3 C58 1.497(4) . ?
C4 C5 1.402(3) . ?
C5 C6 1.423(3) . ?
C5 C41 1.488(3) . ?
C6 C7 1.476(3) . ?
C7 C8 1.359(4) . ?
C7 C59 1.507(3) . ?
C8 C9 1.458(3) . ?
C8 C60 1.500(3) . ?
C9 C10 1.396(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.438(3) . ?
C12 C13 1.376(4) . ?
C12 C62 1.497(3) . ?
C13 C14 1.446(4) . ?
C13 C64 1.499(4) . ?
C14 C15 1.406(4) . ?
C15 C16 1.413(4) . ?
C15 C80 1.503(3) . ?
C16 C17 1.468(3) . ?
C17 C18 1.355(4) . ?
C17 C65 1.498(4) . ?
C18 C19 1.463(3) . ?
C18 C66 1.501(4) . ?
C19 C20 1.395(4) . ?
C21 C40 1.400(3) . ?
C21 C22 1.460(3) . ?
C22 C23 1.358(4) . ?
C22 C68 1.502(4) . ?
C23 C24 1.473(3) . ?
C23 C70 1.507(3) . ?
C24 C25 1.417(3) . ?
C25 C26 1.400(4) . ?
C25 C51 1.494(3) . ?
C26 C27 1.443(4) . ?
C27 C28 1.372(4) . ?
C27 C71 1.498(4) . ?
C28 C29 1.446(4) . ?
C28 C72 1.524(4) . ?
C29 C30 1.388(4) . ?
C30 C31 1.390(4) . ?
C31 C32 1.462(3) . ?
C32 C33 1.353(4) . ?
C32 C74 1.509(4) . ?
C33 C34 1.467(3) . ?
C33 C76 1.494(4) . ?
C34 C35 1.418(4) . ?
C35 C36 1.403(4) . ?
C35 C88 1.501(3) . ?
C36 C37 1.450(4) . ?
C37 C38 1.371(4) . ?
C37 C77 1.499(4) . ?
C38 C39 1.440(3) . ?
C38 C78 1.498(4) . ?
C39 C40 1.389(3) . ?
C41 C42 1.382(4) . ?
C41 C53 1.403(4) . ?
C42 C43 1.394(4) . ?
C43 C44 1.372(4) . ?
C44 C45 1.398(4) . ?
C45 C53 1.393(3) . ?
C45 C46 1.522(4) . ?
C46 C47 1.521(4) . ?
C46 C55 1.533(4) . ?
C46 C54 1.541(4) . ?
C47 C52 1.387(3) . ?
C47 C48 1.396(4) . ?
C48 C49 1.379(4) . ?
C49 C50 1.389(4) . ?
C50 C51 1.384(4) . ?
C51 C52 1.397(4) . ?
C56 C57 1.501(4) . ?
C60 C61 1.521(4) . ?
C62 C63 1.518(4) . ?
C66 C67 1.525(4) . ?
C68 C69 1.510(4) . ?
C72 C73 1.456(6) . ?
C74 C75 1.519(4) . ?
C78 C79 1.516(4) . ?
C80 C81 1.390(4) . ?
C80 C85 1.397(4) . ?
C81 C82 1.394(4) . ?
C82 C83 1.372(5) . ?
C83 C84 1.376(5) . ?
C84 C85 1.397(4) . ?
C88 C89 1.386(4) . ?
C88 C93 1.403(4) . ?
C89 C90 1.389(4) . ?
C90 C91 1.376(5) . ?
C91 C92 1.377(5) . ?
C92 C93 1.394(4) . ?
C96 Cl2 1.741(3) . ?
C96 Cl1 1.747(3) . ?
C97 Cl3 1.746(3) . ?
C97 Cl4 1.748(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661058
