#------------------------------------------------------------------------------
#$Date: 2020-08-06 15:59:46 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254894 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126719.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_7126719
loop_
_publ_author_name
'Mulholland, Katie D.'
'Yoon, Sangbin'
'Rennie, Christopher C.'
'Sitch, Eleanor K.'
'McKay, Alasdair I.'
'Edkins, Katharina'
'Edkins, Robert M.'
_publ_section_title
;
 Iridium-catalysed 3,5-bis-borylation of phthalonitrile enables access to
 a family of C₄ₕ octaarylphthalocyanines.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8452
_journal_page_last               8455
_journal_paper_doi               10.1039/d0cc03161e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C36 H44 N2'
_chemical_formula_sum            'C36 H44 N2'
_chemical_formula_weight         504.73
_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     dual
_audit_creation_date             2017-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.674(4)
_cell_angle_beta                 90.147(4)
_cell_angle_gamma                102.422(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9530(12)
_cell_length_b                   11.4420(14)
_cell_length_c                   15.907(2)
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.33
_cell_volume                     1529.0(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEXII (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.334
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0884 before and 0.0645 after correction. The Ratio of minimum to maximum transmission is 0.9217. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_preparation       'Cut from a larger crystal'
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0622
_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)+(0.0521P)²+0.7852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3611
_reflns_number_total             5988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03161e2.cif
_cod_data_source_block           ke069
_cod_depositor_comments
'Adding full bibliography for 7126716--7126723.cif.'
_cod_database_code               7126719
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C6(H6), C24(H24), C10(H10), C12(H12), C14(H14), C8(H8), C26(H26)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C32(H32A,H32B,
 H32C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C16(H16A,
 H16B,H16C), C30(H30A,H30B,H30C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C),
 C31(H31A,H31B,H31C)
;
_olex2_exptl_crystal_mounting_method
'Crystal soaked in perfluoro polyether oil and mounted on MiTeGen sample holder directly into the pre-cooled cryostream'
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.7744(3) 0.5026(2) 1.07680(14) 0.0353(6) Uani 1 1 d . . . . .
C28 C 1.0131(2) 0.4023(2) 0.71213(14) 0.0167(5) Uani 1 1 d . . . . .
H28 H 1.0640 0.4295 0.7688 0.020 Uiso 1 1 calc R . . . .
C5 C 0.6560(2) 0.66069(19) 0.83702(14) 0.0147(5) Uani 1 1 d . . . . .
C23 C 0.8754(2) 0.43413(19) 0.70008(14) 0.0153(5) Uani 1 1 d . . . . .
C6 C 0.7270(2) 0.5950(2) 0.76790(14) 0.0158(5) Uani 1 1 d . . . . .
H6 H 0.7221 0.6126 0.7130 0.019 Uiso 1 1 calc R . . . .
C24 C 0.8021(3) 0.3963(2) 0.61605(14) 0.0168(5) Uani 1 1 d . . . . .
H24 H 0.7082 0.4188 0.6075 0.020 Uiso 1 1 calc R . . . .
C10 C 0.4379(2) 0.7700(2) 0.85549(14) 0.0164(5) Uani 1 1 d . . . . .
H10 H 0.3827 0.7092 0.8812 0.020 Uiso 1 1 calc R . . . .
C7 C 0.8046(2) 0.50489(19) 0.77547(14) 0.0148(5) Uani 1 1 d . . . . .
C11 C 0.3740(2) 0.8677(2) 0.84826(14) 0.0149(5) Uani 1 1 d . . . . .
C4 C 0.6622(2) 0.6329(2) 0.91745(14) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.4580(2) 0.9540(2) 0.80895(14) 0.0170(5) Uani 1 1 d . . . . .
H12 H 0.4154 1.0211 0.8037 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7435(3) 0.5442(2) 0.92634(14) 0.0164(5) Uani 1 1 d . . . . .
C14 C 0.6616(3) 0.8476(2) 0.78586(14) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.7590 0.8396 0.7645 0.021 Uiso 1 1 calc R . . . .
C9 C 0.5820(2) 0.7603(2) 0.82543(14) 0.0151(5) Uani 1 1 d . . . . .
C27 C 1.0788(2) 0.3310(2) 0.64274(15) 0.0167(5) Uani 1 1 d . . . . .
N2 N 0.5401(3) 0.7371(2) 1.05665(14) 0.0343(6) Uani 1 1 d . . . . .
C13 C 0.6012(3) 0.9464(2) 0.77704(14) 0.0165(5) Uani 1 1 d . . . . .
C8 C 0.8128(3) 0.4805(2) 0.85650(14) 0.0174(5) Uani 1 1 d . . . . .
H8 H 0.8661 0.4201 0.8637 0.021 Uiso 1 1 calc R . . . .
C25 C 0.8640(3) 0.3267(2) 0.54525(14) 0.0170(5) Uani 1 1 d . . . . .
C15 C 0.2230(3) 0.8852(2) 0.88993(15) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.7588(3) 0.5208(2) 1.01000(16) 0.0234(6) Uani 1 1 d . . . . .
C26 C 1.0016(3) 0.2952(2) 0.56081(15) 0.0198(5) Uani 1 1 d . . . . .
H26 H 1.0448 0.2468 0.5129 0.024 Uiso 1 1 calc R . . . .
C33 C 1.2298(3) 0.2958(2) 0.65963(15) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.5936(3) 0.6934(2) 0.99344(16) 0.0228(6) Uani 1 1 d . . . . .
C19 C 0.6952(3) 1.0448(2) 0.73728(15) 0.0210(5) Uani 1 1 d . . . . .
C29 C 0.7867(3) 0.2812(2) 0.45256(15) 0.0224(6) Uani 1 1 d . . . . .
C35 C 1.2071(3) 0.2209(2) 0.72717(17) 0.0282(6) Uani 1 1 d . . . . .
H35A H 1.1756 0.2711 0.7815 0.042 Uiso 1 1 calc GR . . . .
H35B H 1.3036 0.1990 0.7389 0.042 Uiso 1 1 calc GR . . . .
H35C H 1.1277 0.1446 0.7042 0.042 Uiso 1 1 calc GR . . . .
C34 C 1.2819(3) 0.2166(2) 0.57645(16) 0.0318(6) Uani 1 1 d . . . . .
H34A H 1.2039 0.1392 0.5539 0.048 Uiso 1 1 calc GR . . . .
H34B H 1.3789 0.1967 0.5897 0.048 Uiso 1 1 calc GR . . . .
H34C H 1.2963 0.2628 0.5324 0.048 Uiso 1 1 calc GR . . . .
C36 C 1.3554(3) 0.4138(2) 0.69617(18) 0.0315(6) Uani 1 1 d . . . . .
H36A H 1.3722 0.4617 0.6531 0.047 Uiso 1 1 calc GR . . . .
H36B H 1.4506 0.3906 0.7085 0.047 Uiso 1 1 calc GR . . . .
H36C H 1.3237 0.4645 0.7503 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.8961(3) 0.3282(3) 0.38917(16) 0.0341(7) Uani 1 1 d . . . . .
H32A H 0.9247 0.4194 0.4081 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.8454 0.3003 0.3303 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.9884 0.2949 0.3885 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.5981(3) 1.1278(3) 0.71413(19) 0.0363(7) Uani 1 1 d . . . . .
H22A H 0.5123 1.0761 0.6730 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.6614 1.1872 0.6871 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.5583 1.1734 0.7674 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.8192(3) 1.1313(2) 0.80671(18) 0.0330(7) Uani 1 1 d . . . . .
H21A H 0.7705 1.1709 0.8585 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.8800 1.1955 0.7828 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.8863 1.0826 0.8231 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.1400(3) 0.9593(3) 0.84629(18) 0.0373(7) Uani 1 1 d . . . . .
H18A H 0.2035 1.0433 0.8548 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.0419 0.9646 0.8725 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.1215 0.9173 0.7835 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.1137(3) 0.7609(2) 0.8835(2) 0.0368(7) Uani 1 1 d . . . . .
H16A H 0.0970 0.7112 0.8222 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.0157 0.7754 0.9063 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.1581 0.7161 0.9180 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.6404(3) 0.3275(3) 0.44657(17) 0.0413(8) Uani 1 1 d . . . . .
H30A H 0.5656 0.2945 0.4840 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.5976 0.2989 0.3858 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.6642 0.4187 0.4660 0.062 Uiso 1 1 calc GR . . . .
C17 C 0.2626(3) 0.9566(3) 0.98569(16) 0.0393(7) Uani 1 1 d . . . . .
H17A H 0.3149 0.9093 1.0143 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.1683 0.9685 1.0147 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.3300 1.0379 0.9898 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.7689(4) 0.9847(3) 0.65645(19) 0.0481(9) Uani 1 1 d . . . . .
H20A H 0.8415 0.9401 0.6724 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.8234 1.0491 0.6306 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.6895 0.9260 0.6139 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.7473(4) 0.1382(2) 0.42442(18) 0.0453(8) Uani 1 1 d . . . . .
H31A H 0.8412 0.1077 0.4259 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.6990 0.1080 0.3649 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.6764 0.1075 0.4646 0.068 Uiso 1 1 calc GR . . . .
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'
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
C23 C28 H28 119.3 . . ?
C23 C28 C27 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C6 C5 C4 117.97(19) . . ?
C6 C5 C9 120.1(2) . . ?
C4 C5 C9 121.91(19) . . ?
C28 C23 C24 119.3(2) . . ?
C28 C23 C7 120.4(2) . . ?
C24 C23 C7 120.4(2) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 123.1(2) . . ?
C7 C6 H6 118.5 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C6 C7 C23 121.8(2) . . ?
C6 C7 C8 118.2(2) . . ?
C8 C7 C23 119.98(19) . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C15 120.3(2) . . ?
C12 C11 C15 121.7(2) . . ?
C5 C4 C3 119.38(19) . . ?
C5 C4 C2 123.4(2) . . ?
C3 C4 C2 117.1(2) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 C11 123.1(2) . . ?
C13 C12 H12 118.4 . . ?
C4 C3 C1 119.8(2) . . ?
C8 C3 C4 121.3(2) . . ?
C8 C3 C1 119.0(2) . . ?
C9 C14 H14 119.4 . . ?
C9 C14 C13 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C10 C9 C5 121.5(2) . . ?
C14 C9 C5 118.7(2) . . ?
C14 C9 C10 119.8(2) . . ?
C28 C27 C33 119.6(2) . . ?
C26 C27 C28 117.2(2) . . ?
C26 C27 C33 123.2(2) . . ?
C12 C13 C14 117.4(2) . . ?
C12 C13 C19 122.6(2) . . ?
C14 C13 C19 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 C7 120.1(2) . . ?
C3 C8 H8 120.0 . . ?
C24 C25 C26 117.5(2) . . ?
C24 C25 C29 123.2(2) . . ?
C26 C25 C29 119.4(2) . . ?
C18 C15 C11 111.92(19) . . ?
C16 C15 C11 111.63(19) . . ?
C16 C15 C18 107.6(2) . . ?
C16 C15 C17 109.5(2) . . ?
C17 C15 C11 107.24(18) . . ?
C17 C15 C18 108.9(2) . . ?
N1 C1 C3 178.5(3) . . ?
C27 C26 C25 123.4(2) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C27 C33 C35 109.03(18) . . ?
C34 C33 C27 111.8(2) . . ?
C34 C33 C35 108.4(2) . . ?
C34 C33 C36 108.9(2) . . ?
C36 C33 C27 109.91(19) . . ?
C36 C33 C35 108.7(2) . . ?
N2 C2 C4 176.2(2) . . ?
C13 C19 C21 108.15(19) . . ?
C22 C19 C13 112.09(19) . . ?
C22 C19 C21 106.2(2) . . ?
C20 C19 C13 111.2(2) . . ?
C20 C19 C22 109.1(2) . . ?
C20 C19 C21 110.0(2) . . ?
C25 C29 C31 108.78(19) . . ?
C32 C29 C25 109.79(19) . . ?
C32 C29 C31 109.1(2) . . ?
C30 C29 C25 112.5(2) . . ?
C30 C29 C32 107.6(2) . . ?
C30 C29 C31 109.0(2) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
N1 C1 1.150(3) . ?
C28 H28 0.9500 . ?
C28 C23 1.385(3) . ?
C28 C27 1.397(3) . ?
C5 C6 1.393(3) . ?
C5 C4 1.403(3) . ?
C5 C9 1.487(3) . ?
C23 C24 1.402(3) . ?
C23 C7 1.482(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C10 C9 1.393(3) . ?
C7 C8 1.395(3) . ?
C11 C12 1.396(3) . ?
C11 C15 1.535(3) . ?
C4 C3 1.405(3) . ?
C4 C2 1.433(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C3 C8 1.382(3) . ?
C3 C1 1.438(3) . ?
C14 H14 0.9500 . ?
C14 C9 1.392(3) . ?
C14 C13 1.392(3) . ?
C27 C26 1.389(3) . ?
C27 C33 1.534(3) . ?
N2 C2 1.151(3) . ?
C13 C19 1.535(3) . ?
C8 H8 0.9500 . ?
C25 C26 1.396(3) . ?
C25 C29 1.533(3) . ?
C15 C18 1.529(3) . ?
C15 C16 1.520(3) . ?
C15 C17 1.521(3) . ?
C26 H26 0.9500 . ?
C33 C35 1.534(3) . ?
C33 C34 1.526(3) . ?
C33 C36 1.531(3) . ?
C19 C22 1.529(3) . ?
C19 C21 1.537(3) . ?
C19 C20 1.510(4) . ?
C29 C32 1.528(3) . ?
C29 C30 1.527(4) . ?
C29 C31 1.535(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
