#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:07:30 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132409.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_7132409
loop_
_publ_author_name
'Gentile, Giuseppe'
'Bartolomei, Beatrice'
'Dosso, Jacopo'
'Demitri, Nicola'
'Filippini, Giacomo'
'Prato, Maurizio'
_publ_section_title
;
 Synthesis of a novel tetra-phenol π-extended phenazine and its
 application as an organo-photocatalyst.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              602
_journal_page_last               605
_journal_paper_doi               10.1039/d3cc05176e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C48 H42 N2'
_chemical_formula_sum            'C48 H42 N2'
_chemical_formula_weight         646.83
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc29gq9t
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-16 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.35(3)
_cell_angle_beta                 113.56(3)
_cell_angle_gamma                111.60(3)
_cell_formula_units_Z            2
_cell_length_a                   12.669(3)
_cell_length_b                   12.856(3)
_cell_length_c                   13.378(3)
_cell_measurement_reflns_used    529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.010
_cell_measurement_theta_min      1.510
_cell_volume                     1781.6(11)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MXCuBE3 (Mueller,2017)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6199
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1373
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63464
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        21.835
_diffrn_reflns_theta_max         28.010
_diffrn_reflns_theta_min         1.510
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       'Tiny blocks'
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         12362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0684
_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)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5883
_reflns_number_total             12362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05176e2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7132409--7132612.cif.'
_cod_original_cell_volume        1781.4(8)
_cod_database_code               7132409
_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   0.995
_shelx_estimated_absorpt_t_max   0.999
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
C41 C 0.43561(18) 0.77033(16) 0.59002(15) 0.0250(4) Uani 1 1 d . . . . .
C42 C 0.4819(2) 0.69987(18) 0.55180(16) 0.0288(4) Uani 1 1 d . . . . .
H42 H 0.561237 0.701595 0.601891 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4127(2) 0.62813(18) 0.44187(16) 0.0292(4) Uani 1 1 d . . . . .
H43 H 0.445558 0.580590 0.418279 0.035 Uiso 1 1 calc R U . . .
C44 C 0.29607(19) 0.62272(17) 0.36382(16) 0.0265(4) Uani 1 1 d . . . . .
C45 C 0.25459(19) 0.69623(18) 0.40238(16) 0.0289(4) Uani 1 1 d . . . . .
H45 H 0.177112 0.696962 0.351247 0.035 Uiso 1 1 calc R U . . .
C46 C 0.32202(19) 0.76886(18) 0.51296(16) 0.0275(4) Uani 1 1 d . . . . .
H46 H 0.290099 0.817746 0.535850 0.033 Uiso 1 1 calc R U . . .
N1 N 0.44005(14) 0.70483(13) 0.83216(13) 0.0230(3) Uani 1 1 d . . . . .
C2 C 0.56855(17) 0.74507(16) 0.84681(15) 0.0229(4) Uani 1 1 d . . . . .
C3 C 0.60086(18) 0.81475(17) 0.78329(15) 0.0234(4) Uani 1 1 d . . . . .
N4 N 0.50386(15) 0.84086(14) 0.70493(13) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.43298(17) 0.86635(16) 0.75744(15) 0.0231(4) Uani 1 1 d . . . . .
C6 C 0.40299(17) 0.79889(16) 0.82334(15) 0.0234(4) Uani 1 1 d . . . . .
C19 C 0.35120(17) 0.82773(16) 0.89409(15) 0.0232(4) Uani 1 1 d . . . . .
C24 C 0.33073(17) 0.92863(16) 0.89320(15) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.35904(18) 0.99900(16) 0.81976(15) 0.0241(4) Uani 1 1 d . . . . .
C30 C 0.41240(17) 0.96891(16) 0.75327(15) 0.0239(4) Uani 1 1 d . . . . .
C23 C 0.28675(18) 0.95937(17) 0.96794(16) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.273890 1.027657 0.970135 0.031 Uiso 1 1 calc R U . . .
C22 C 0.26226(19) 0.89221(18) 1.03745(17) 0.0294(4) Uani 1 1 d . . . . .
H22 H 0.232704 0.914447 1.086963 0.035 Uiso 1 1 calc R U . . .
C21 C 0.28061(19) 0.79136(18) 1.03574(17) 0.0298(4) Uani 1 1 d . . . . .
H21 H 0.261998 0.744577 1.082990 0.036 Uiso 1 1 calc R U . . .
C20 C 0.32548(18) 0.75990(17) 0.96584(16) 0.0274(4) Uani 1 1 d . . . . .
H20 H 0.339245 0.692081 0.965845 0.033 Uiso 1 1 calc R U . . .
C18 C 0.72903(18) 0.86696(16) 0.79714(15) 0.0237(4) Uani 1 1 d . . . . .
C13 C 0.82339(18) 0.84251(16) 0.87788(15) 0.0242(4) Uani 1 1 d . . . . .
C12 C 0.78989(18) 0.76929(16) 0.94792(15) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.66219(18) 0.72068(16) 0.93253(15) 0.0232(4) Uani 1 1 d . . . . .
C29 C 0.44566(19) 1.04002(17) 0.68611(16) 0.0278(4) Uani 1 1 d . . . . .
H29 H 0.482821 1.020327 0.642669 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4247(2) 1.13743(18) 0.68310(17) 0.0330(5) Uani 1 1 d . . . . .
H28 H 0.446524 1.184231 0.636960 0.040 Uiso 1 1 calc R U . . .
C27 C 0.3714(2) 1.16800(18) 0.74779(17) 0.0330(5) Uani 1 1 d . . . . .
H27 H 0.356766 1.235311 0.745392 0.040 Uiso 1 1 calc R U . . .
C26 C 0.34016(19) 1.10045(17) 0.81479(17) 0.0291(4) Uani 1 1 d . . . . .
H26 H 0.304929 1.122596 0.858955 0.035 Uiso 1 1 calc R U . . .
C14 C 0.94818(19) 0.89276(18) 0.88765(16) 0.0284(4) Uani 1 1 d . . . . .
H14 H 1.013234 0.877264 0.940727 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9776(2) 0.96309(18) 0.82262(17) 0.0316(4) Uani 1 1 d . . . . .
H15 H 1.061798 0.994592 0.830015 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8834(2) 0.98895(18) 0.74478(17) 0.0304(4) Uani 1 1 d . . . . .
H16 H 0.904638 1.039414 0.701102 0.037 Uiso 1 1 calc R U . . .
C17 C 0.76150(19) 0.94133(17) 0.73218(16) 0.0275(4) Uani 1 1 d . . . . .
H17 H 0.697959 0.958455 0.679167 0.033 Uiso 1 1 calc R U . . .
C8 C 0.62936(19) 0.65179(17) 1.00123(16) 0.0263(4) Uani 1 1 d . . . . .
H8 H 0.543593 0.619173 0.990143 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7211(2) 0.63157(18) 1.08437(16) 0.0290(4) Uani 1 1 d . . . . .
H9 H 0.698740 0.585441 1.130754 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8471(2) 0.67907(18) 1.10030(16) 0.0300(4) Uani 1 1 d . . . . .
H10 H 0.910111 0.664916 1.157720 0.036 Uiso 1 1 calc R U . . .
C11 C 0.88117(19) 0.74606(17) 1.03392(15) 0.0280(4) Uani 1 1 d . . . . .
H11 H 0.967296 0.777233 1.045951 0.034 Uiso 1 1 calc R U . . .
C34 C 0.15880(18) 0.37124(17) 0.59664(15) 0.0257(4) Uani 1 1 d . . . . .
C35 C 0.28970(18) 0.40797(17) 0.63424(16) 0.0262(4) Uani 1 1 d . . . . .
H35 H 0.316812 0.357241 0.606526 0.031 Uiso 1 1 calc R U . . .
C36 C 0.38217(19) 0.51620(16) 0.71085(16) 0.0254(4) Uani 1 1 d . . . . .
H36 H 0.470563 0.537992 0.734308 0.031 Uiso 1 1 calc R U . . .
C31 C 0.34622(18) 0.59284(16) 0.75344(15) 0.0235(4) Uani 1 1 d . . . . .
C32 C 0.21549(18) 0.55755(17) 0.71782(16) 0.0262(4) Uani 1 1 d . . . . .
H32 H 0.188574 0.608017 0.746250 0.031 Uiso 1 1 calc R U . . .
C33 C 0.12476(18) 0.44927(17) 0.64116(16) 0.0272(4) Uani 1 1 d . . . . .
H33 H 0.036404 0.427277 0.618062 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2190(2) 0.53529(18) 0.24593(16) 0.0307(4) Uani 1 1 d . . . . .
C50 C 0.3032(2) 0.55130(19) 0.18631(17) 0.0338(5) Uani 1 1 d . . . . .
H50A H 0.335749 0.631645 0.181587 0.051 Uiso 1 1 calc R U . . .
H50B H 0.251812 0.497273 0.109540 0.051 Uiso 1 1 calc R U . . .
H50C H 0.375679 0.535171 0.229831 0.051 Uiso 1 1 calc R U . . .
C48 C 0.1765(3) 0.4111(2) 0.2599(2) 0.0456(6) Uani 1 1 d . . . . .
H48A H 0.252532 0.399585 0.303040 0.068 Uiso 1 1 calc R U . . .
H48B H 0.124002 0.353950 0.184822 0.068 Uiso 1 1 calc R U . . .
H48C H 0.125828 0.400966 0.300846 0.068 Uiso 1 1 calc R U . . .
C49 C 0.0988(2) 0.5475(2) 0.17076(18) 0.0429(6) Uani 1 1 d . . . . .
H49A H 0.041746 0.532147 0.205632 0.064 Uiso 1 1 calc R U . . .
H49B H 0.053854 0.491394 0.095589 0.064 Uiso 1 1 calc R U . . .
H49C H 0.123694 0.626833 0.162867 0.064 Uiso 1 1 calc R U . . .
C38 C -0.0488(2) 0.2679(2) 0.41403(17) 0.0345(5) Uani 1 1 d . . . . .
H38A H -0.089034 0.305373 0.444023 0.052 Uiso 1 1 calc R U . . .
H38B H -0.114248 0.191517 0.360376 0.052 Uiso 1 1 calc R U . . .
H38C H -0.009259 0.316894 0.374899 0.052 Uiso 1 1 calc R U . . .
C37 C 0.05476(19) 0.25226(17) 0.51243(16) 0.0276(4) Uani 1 1 d . . . . .
C40 C 0.1090(2) 0.18614(19) 0.46240(18) 0.0359(5) Uani 1 1 d . . . . .
H40A H 0.151460 0.233117 0.423849 0.054 Uiso 1 1 calc R U . . .
H40B H 0.038914 0.111958 0.407688 0.054 Uiso 1 1 calc R U . . .
H40C H 0.171519 0.170952 0.523588 0.054 Uiso 1 1 calc R U . . .
C39 C -0.0077(2) 0.17710(18) 0.57507(18) 0.0334(5) Uani 1 1 d . . . . .
H39A H 0.057357 0.163966 0.635818 0.050 Uiso 1 1 calc R U . . .
H39B H -0.076610 0.101973 0.521238 0.050 Uiso 1 1 calc R U . . .
H39C H -0.043430 0.217623 0.607952 0.050 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 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0025 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.2c00493 2022
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
C46 C41 C42 118.06(18) . . ?
C46 C41 N4 121.35(18) . . ?
C42 C41 N4 120.59(17) . . ?
C43 C42 C41 120.34(19) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 122.49(19) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C45 C44 C43 116.09(18) . . ?
C45 C44 C47 123.71(18) . . ?
C43 C44 C47 120.13(18) . . ?
C44 C45 C46 122.57(18) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C41 C46 C45 120.38(19) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C31 N1 C2 117.23(15) . . ?
C31 N1 C6 116.62(15) . . ?
C2 N1 C6 109.68(15) . . ?
C3 C2 N1 117.30(16) . . ?
C3 C2 C7 121.43(17) . . ?
N1 C2 C7 121.06(16) . . ?
C2 C3 C18 121.99(17) . . ?
C2 C3 N4 117.90(17) . . ?
C18 C3 N4 120.02(16) . . ?
C41 N4 C3 116.34(15) . . ?
C41 N4 C5 119.02(15) . . ?
C3 N4 C5 110.17(14) . . ?
C6 C5 C30 121.61(17) . . ?
C6 C5 N4 116.96(17) . . ?
C30 C5 N4 120.81(16) . . ?
C5 C6 C19 121.65(17) . . ?
C5 C6 N1 117.80(16) . . ?
C19 C6 N1 120.07(16) . . ?
C20 C19 C24 120.31(17) . . ?
C20 C19 C6 121.21(17) . . ?
C24 C19 C6 118.44(17) . . ?
C19 C24 C23 117.70(17) . . ?
C19 C24 C25 119.94(17) . . ?
C23 C24 C25 122.33(17) . . ?
C26 C25 C30 117.59(17) . . ?
C26 C25 C24 122.58(18) . . ?
C30 C25 C24 119.78(17) . . ?
C29 C30 C25 119.97(17) . . ?
C29 C30 C5 121.49(17) . . ?
C25 C30 C5 118.53(17) . . ?
C22 C23 C24 121.19(18) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C22 C21 120.41(18) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C20 C21 C22 120.06(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C20 C19 120.30(18) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C17 C18 C13 120.23(18) . . ?
C17 C18 C3 121.19(17) . . ?
C13 C18 C3 118.59(17) . . ?
C14 C13 C18 117.37(18) . . ?
C14 C13 C12 122.93(17) . . ?
C18 C13 C12 119.69(17) . . ?
C11 C12 C7 117.63(17) . . ?
C11 C12 C13 122.52(17) . . ?
C7 C12 C13 119.83(16) . . ?
C8 C7 C12 120.32(17) . . ?
C8 C7 C2 121.25(17) . . ?
C12 C7 C2 118.42(17) . . ?
C28 C29 C30 120.51(19) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C28 C27 120.22(19) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C26 C27 C28 119.89(19) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C26 C25 121.81(19) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C15 C14 C13 121.67(19) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.23(19) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.85(19) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.62(19) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C9 C8 C7 120.31(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.85(19) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.84(18) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 121.06(19) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C35 C34 C33 116.21(18) . . ?
C35 C34 C37 123.49(18) . . ?
C33 C34 C37 120.29(17) . . ?
C36 C35 C34 122.39(18) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 120.48(18) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C36 C31 C32 118.22(18) . . ?
C36 C31 N1 121.30(17) . . ?
C32 C31 N1 120.48(17) . . ?
C33 C32 C31 120.38(18) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 122.32(18) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C44 C47 C49 112.35(18) . . ?
C44 C47 C50 110.11(17) . . ?
C49 C47 C50 108.91(17) . . ?
C44 C47 C48 108.47(17) . . ?
C49 C47 C48 108.3(2) . . ?
C50 C47 C48 108.66(19) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C37 C34 112.44(17) . . ?
C40 C37 C38 108.25(16) . . ?
C34 C37 C38 110.16(17) . . ?
C40 C37 C39 107.84(17) . . ?
C34 C37 C39 108.87(16) . . ?
C38 C37 C39 109.20(17) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C41 C46 1.387(3) . ?
C41 C42 1.403(3) . ?
C41 N4 1.426(3) . ?
C42 C43 1.379(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.399(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(3) . ?
C44 C47 1.528(3) . ?
C45 C46 1.391(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
N1 C31 1.432(3) . ?
N1 C2 1.436(2) . ?
N1 C6 1.448(2) . ?
C2 C3 1.357(3) . ?
C2 C7 1.440(3) . ?
C3 C18 1.434(3) . ?
C3 N4 1.436(2) . ?
N4 C5 1.444(2) . ?
C5 C6 1.357(3) . ?
C5 C30 1.437(3) . ?
C6 C19 1.440(3) . ?
C19 C20 1.409(3) . ?
C19 C24 1.413(3) . ?
C24 C23 1.414(3) . ?
C24 C25 1.456(3) . ?
C25 C26 1.413(3) . ?
C25 C30 1.417(3) . ?
C30 C29 1.412(3) . ?
C23 C22 1.375(3) . ?
C23 H23 0.9500 . ?
C22 C21 1.399(3) . ?
C22 H22 0.9500 . ?
C21 C20 1.373(3) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
C18 C17 1.411(3) . ?
C18 C13 1.415(3) . ?
C13 C14 1.414(3) . ?
C13 C12 1.460(3) . ?
C12 C11 1.416(3) . ?
C12 C7 1.420(3) . ?
C7 C8 1.410(3) . ?
C29 C28 1.373(3) . ?
C29 H29 0.9500 . ?
C28 C27 1.400(3) . ?
C28 H28 0.9500 . ?
C27 C26 1.375(3) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C14 C15 1.368(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C8 C9 1.378(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C34 C35 1.392(3) . ?
C34 C33 1.400(3) . ?
C34 C37 1.534(3) . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 C31 1.391(3) . ?
C36 H36 0.9500 . ?
C31 C32 1.397(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C47 C49 1.528(3) . ?
C47 C50 1.538(3) . ?
C47 C48 1.541(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C38 C37 1.536(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 C40 1.528(3) . ?
C37 C39 1.543(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C46 C41 C42 C43 -2.6(3) . . . . ?
N4 C41 C42 C43 177.28(18) . . . . ?
C41 C42 C43 C44 0.7(3) . . . . ?
C42 C43 C44 C45 1.5(3) . . . . ?
C42 C43 C44 C47 -175.60(19) . . . . ?
C43 C44 C45 C46 -1.9(3) . . . . ?
C47 C44 C45 C46 175.08(19) . . . . ?
C42 C41 C46 C45 2.2(3) . . . . ?
N4 C41 C46 C45 -177.67(18) . . . . ?
C44 C45 C46 C41 0.1(3) . . . . ?
C31 N1 C2 C3 94.6(2) . . . . ?
C6 N1 C2 C3 -41.4(2) . . . . ?
C31 N1 C2 C7 -90.7(2) . . . . ?
C6 N1 C2 C7 133.27(18) . . . . ?
N1 C2 C3 C18 175.22(16) . . . . ?
C7 C2 C3 C18 0.5(3) . . . . ?
N1 C2 C3 N4 -1.3(3) . . . . ?
C7 C2 C3 N4 -175.96(16) . . . . ?
C46 C41 N4 C3 165.15(18) . . . . ?
C42 C41 N4 C3 -14.7(3) . . . . ?
C46 C41 N4 C5 29.5(3) . . . . ?
C42 C41 N4 C5 -150.32(18) . . . . ?
C2 C3 N4 C41 -96.5(2) . . . . ?
C18 C3 N4 C41 86.9(2) . . . . ?
C2 C3 N4 C5 42.8(2) . . . . ?
C18 C3 N4 C5 -133.77(18) . . . . ?
C41 N4 C5 C6 97.5(2) . . . . ?
C3 N4 C5 C6 -40.6(2) . . . . ?
C41 N4 C5 C30 -91.4(2) . . . . ?
C3 N4 C5 C30 130.49(18) . . . . ?
C30 C5 C6 C19 -1.2(3) . . . . ?
N4 C5 C6 C19 169.88(16) . . . . ?
C30 C5 C6 N1 -173.27(16) . . . . ?
N4 C5 C6 N1 -2.2(2) . . . . ?
C31 N1 C6 C5 -92.9(2) . . . . ?
C2 N1 C6 C5 43.4(2) . . . . ?
C31 N1 C6 C19 94.9(2) . . . . ?
C2 N1 C6 C19 -128.82(18) . . . . ?
C5 C6 C19 C20 -177.28(18) . . . . ?
N1 C6 C19 C20 -5.3(3) . . . . ?
C5 C6 C19 C24 0.5(3) . . . . ?
N1 C6 C19 C24 172.44(16) . . . . ?
C20 C19 C24 C23 1.3(3) . . . . ?
C6 C19 C24 C23 -176.48(17) . . . . ?
C20 C19 C24 C25 179.27(17) . . . . ?
C6 C19 C24 C25 1.5(3) . . . . ?
C19 C24 C25 C26 179.76(18) . . . . ?
C23 C24 C25 C26 -2.4(3) . . . . ?
C19 C24 C25 C30 -2.8(3) . . . . ?
C23 C24 C25 C30 175.04(17) . . . . ?
C26 C25 C30 C29 0.6(3) . . . . ?
C24 C25 C30 C29 -176.99(17) . . . . ?
C26 C25 C30 C5 179.72(17) . . . . ?
C24 C25 C30 C5 2.2(3) . . . . ?
C6 C5 C30 C29 178.92(18) . . . . ?
N4 C5 C30 C29 8.2(3) . . . . ?
C6 C5 C30 C25 -0.2(3) . . . . ?
N4 C5 C30 C25 -170.90(16) . . . . ?
C19 C24 C23 C22 -1.3(3) . . . . ?
C25 C24 C23 C22 -179.16(18) . . . . ?
C24 C23 C22 C21 0.1(3) . . . . ?
C23 C22 C21 C20 1.2(3) . . . . ?
C22 C21 C20 C19 -1.1(3) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C6 C19 C20 C21 177.57(18) . . . . ?
C2 C3 C18 C17 -178.51(18) . . . . ?
N4 C3 C18 C17 -2.1(3) . . . . ?
C2 C3 C18 C13 1.4(3) . . . . ?
N4 C3 C18 C13 177.87(17) . . . . ?
C17 C18 C13 C14 -1.6(3) . . . . ?
C3 C18 C13 C14 178.39(17) . . . . ?
C17 C18 C13 C12 177.46(17) . . . . ?
C3 C18 C13 C12 -2.5(3) . . . . ?
C14 C13 C12 C11 2.2(3) . . . . ?
C18 C13 C12 C11 -176.91(18) . . . . ?
C14 C13 C12 C7 -179.30(18) . . . . ?
C18 C13 C12 C7 1.6(3) . . . . ?
C11 C12 C7 C8 -0.1(3) . . . . ?
C13 C12 C7 C8 -178.72(17) . . . . ?
C11 C12 C7 C2 178.93(17) . . . . ?
C13 C12 C7 C2 0.3(3) . . . . ?
C3 C2 C7 C8 177.61(18) . . . . ?
N1 C2 C7 C8 3.1(3) . . . . ?
C3 C2 C7 C12 -1.4(3) . . . . ?
N1 C2 C7 C12 -175.89(16) . . . . ?
C25 C30 C29 C28 -1.1(3) . . . . ?
C5 C30 C29 C28 179.77(18) . . . . ?
C30 C29 C28 C27 0.7(3) . . . . ?
C29 C28 C27 C26 0.2(3) . . . . ?
C28 C27 C26 C25 -0.7(3) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C24 C25 C26 C27 177.81(19) . . . . ?
C18 C13 C14 C15 0.5(3) . . . . ?
C12 C13 C14 C15 -178.55(19) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C13 C18 C17 C16 1.2(3) . . . . ?
C3 C18 C17 C16 -178.87(18) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C2 C7 C8 C9 -178.63(18) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C13 C12 C11 C10 178.36(18) . . . . ?
C33 C34 C35 C36 -0.5(3) . . . . ?
C37 C34 C35 C36 -179.85(18) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C35 C36 C31 C32 0.5(3) . . . . ?
C35 C36 C31 N1 -179.81(17) . . . . ?
C2 N1 C31 C36 12.9(3) . . . . ?
C6 N1 C31 C36 145.88(17) . . . . ?
C2 N1 C31 C32 -167.41(16) . . . . ?
C6 N1 C31 C32 -34.4(2) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
N1 C31 C32 C33 179.70(17) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C35 C34 C33 C32 0.4(3) . . . . ?
C37 C34 C33 C32 179.76(18) . . . . ?
C45 C44 C47 C49 6.5(3) . . . . ?
C43 C44 C47 C49 -176.63(19) . . . . ?
C45 C44 C47 C50 128.1(2) . . . . ?
C43 C44 C47 C50 -55.0(2) . . . . ?
C45 C44 C47 C48 -113.1(2) . . . . ?
C43 C44 C47 C48 63.7(2) . . . . ?
C35 C34 C37 C40 -7.8(3) . . . . ?
C33 C34 C37 C40 172.88(17) . . . . ?
C35 C34 C37 C38 -128.68(19) . . . . ?
C33 C34 C37 C38 52.0(2) . . . . ?
C35 C34 C37 C39 111.6(2) . . . . ?
C33 C34 C37 C39 -67.7(2) . . . . ?
