#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/15/2201549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201549
loop_
_publ_author_name
'Deschamps, Jeffrey R.'
'Hartshorn, Christopher M.'
'Singh, Alok'
'Chang, Eddie L.'
_publ_section_title
;
 Chloro(nitrato)[1,4,7-tris(4-vinyl)benzyl-1,4,7-triazacyclononane]copper(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m396
_journal_page_last               m398
_journal_paper_doi               10.1107/S1600536802011613
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu Cl (N1 O3) (C33 H39 N3)]'
_chemical_formula_moiety         'C33 H39 Cl Cu N4 O3'
_chemical_formula_sum            'C33 H39 Cl Cu N4 O3'
_chemical_formula_weight         638.67
_chemical_name_common            Cu([9]ane(Nvbz)₃)NO₃Cl
_chemical_name_systematic
;
Chloro(nitrato)[1,4,7-tris(4-vinyl)benzyl-1,4,7-triazacyclononane]copper(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 102.437(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7764(10)
_cell_length_b                   28.491(3)
_cell_length_c                   11.2790(12)
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      56.538
_cell_measurement_theta_min      4.673
_cell_volume                     3067.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction
'SAINT (Bruker, 2000) and XPREP (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10947
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_time  variable
_diffrn_standards_number         10947
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.219
_refine_ls_abs_structure_details '(Flack, 1983), 1798 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0335P)²+1.7291P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                5414
_reflns_number_total             5597
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6143.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3068.0(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2201549
_cod_database_fobs_code          2201549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.73600(2) 0.138640(10) 0.49083(2) 0.01610(6) Uani d . 1 . . Cu
N1 0.81315(16) 0.19164(6) 0.40219(15) 0.0168(3) Uani d . 1 . . N
C2 0.68483(19) 0.21137(7) 0.32228(18) 0.0199(4) Uani d . 1 . . C
H2A 0.7115 0.2348 0.2692 0.024 Uiso calc R 1 . . H
H2B 0.6284 0.2267 0.3719 0.024 Uiso calc R 1 . . H
C3 0.59752(19) 0.17305(7) 0.24517(18) 0.0204(4) Uani d . 1 . . C
H3A 0.5087 0.1862 0.2032 0.025 Uiso calc R 1 . . H
H3B 0.6467 0.1619 0.1845 0.025 Uiso calc R 1 . . H
N4 0.57174(17) 0.13337(5) 0.32109(16) 0.0197(3) Uani d . 1 . . N
C5 0.6019(2) 0.08664(7) 0.27555(19) 0.0226(4) Uani d . 1 . . C
H5A 0.5494 0.0830 0.1927 0.027 Uiso calc R 1 . . H
H5B 0.5708 0.0626 0.3246 0.027 Uiso calc R 1 . . H
C6 0.7579(2) 0.07986(7) 0.27910(19) 0.0222(4) Uani d . 1 . . C
H6A 0.7749 0.0471 0.2643 0.027 Uiso calc R 1 . . H
H6B 0.7828 0.0981 0.2142 0.027 Uiso calc R 1 . . H
N7 0.85058(17) 0.09432(6) 0.39781(15) 0.0185(3) Uani d . 1 . . N
C8 0.9665(2) 0.12482(7) 0.37834(18) 0.0199(4) Uani d . 1 . . C
H8A 1.0149 0.1098 0.3219 0.024 Uiso calc R 1 . . H
H8B 1.0332 0.1294 0.4547 0.024 Uiso calc R 1 . . H
C9 0.90960(18) 0.17208(7) 0.32793(17) 0.0183(4) Uani d . 1 . . C
H9A 0.9866 0.1937 0.3292 0.022 Uiso calc R 1 . . H
H9B 0.8594 0.1684 0.2444 0.022 Uiso calc R 1 . . H
C10 0.9082(2) 0.05282(7) 0.47540(18) 0.0227(4) Uani d . 1 . . C
H10A 0.8364 0.0288 0.4648 0.027 Uiso calc R 1 . . H
H10B 0.9266 0.0625 0.5598 0.027 Uiso calc R 1 . . H
C11 1.0407(2) 0.03107(7) 0.45035(18) 0.0227(4) Uani d . 1 . . C
C12 1.1706(2) 0.04569(7) 0.51966(19) 0.0250(4) Uani d . 1 . . C
H12A 1.1729 0.0687 0.5786 0.030 Uiso calc R 1 . . H
C13 1.2947(2) 0.02684(7) 0.5026(2) 0.0262(4) Uani d . 1 . . C
H13A 1.3792 0.0370 0.5504 0.031 Uiso calc R 1 . . H
C14 1.2945(2) -0.00735(7) 0.4142(2) 0.0264(4) Uani d . 1 . . C
C15 1.1656(3) -0.02244(7) 0.3460(2) 0.0290(4) Uani d . 1 . . C
H15A 1.1633 -0.0455 0.2873 0.035 Uiso calc R 1 . . H
C16 1.0405(2) -0.00362(7) 0.36398(19) 0.0277(4) Uani d . 1 . . C
H16A 0.9559 -0.0144 0.3177 0.033 Uiso calc R 1 . . H
C17 1.4263(3) -0.02772(8) 0.3921(2) 0.0318(5) Uani d . 1 . . C
H17A 1.4205 -0.0444 0.3203 0.038 Uiso calc R 1 . . H
C18 1.5505(2) -0.02441(8) 0.4644(2) 0.0334(5) Uani d . 1 . . C
H18A 1.5614 -0.0081 0.5373 0.040 Uiso calc R 1 . . H
H18B 1.6276 -0.0384 0.4429 0.040 Uiso calc R 1 . . H
C19 0.88762(19) 0.23016(7) 0.48259(18) 0.0196(4) Uani d . 1 . . C
H19A 0.8248 0.2433 0.5296 0.023 Uiso calc R 1 . . H
H19B 0.9129 0.2550 0.4324 0.023 Uiso calc R 1 . . H
C20 1.01820(19) 0.21224(6) 0.56786(18) 0.0190(4) Uani d . 1 . . C
C21 1.1499(2) 0.21804(7) 0.54098(18) 0.0205(4) Uani d . 1 . . C
H21A 1.1584 0.2353 0.4730 0.025 Uiso calc R 1 . . H
C22 1.2687(2) 0.19839(7) 0.61444(19) 0.0223(4) Uani d . 1 . . C
H22A 1.3552 0.2021 0.5938 0.027 Uiso calc R 1 . . H
C23 1.2601(2) 0.17318(7) 0.71861(19) 0.0211(4) Uani d . 1 . . C
C24 1.1280(2) 0.16764(7) 0.74641(19) 0.0221(4) Uani d . 1 . . C
H24A 1.1196 0.1508 0.8151 0.027 Uiso calc R 1 . . H
C25 1.0096(2) 0.18702(7) 0.67247(19) 0.0211(4) Uani d . 1 . . C
H25A 0.9230 0.1832 0.6928 0.025 Uiso calc R 1 . . H
C26 1.3891(2) 0.15483(8) 0.7983(2) 0.0273(4) Uani d . 1 . . C
H26A 1.4668 0.1509 0.7641 0.033 Uiso calc R 1 . . H
C27 1.4037(3) 0.14354(8) 0.9135(2) 0.0306(5) Uani d . 1 . . C
H27A 1.3287 0.1469 0.9514 0.037 Uiso calc R 1 . . H
H27B 1.4891 0.1322 0.9570 0.037 Uiso calc R 1 . . H
C28 0.4331(2) 0.13617(7) 0.35569(18) 0.0214(4) Uani d . 1 . . C
H28A 0.4312 0.1646 0.4027 0.026 Uiso calc R 1 . . H
H28B 0.4255 0.1098 0.4084 0.026 Uiso calc R 1 . . H
C29 0.3056(2) 0.13611(7) 0.25244(18) 0.0208(4) Uani d . 1 . . C
C30 0.2483(2) 0.09432(7) 0.19978(19) 0.0235(4) Uani d . 1 . . C
H30A 0.2920 0.0659 0.2249 0.028 Uiso calc R 1 . . H
C31 0.1262(2) 0.09482(8) 0.11006(19) 0.0256(4) Uani d . 1 . . C
H31A 0.0894 0.0667 0.0753 0.031 Uiso calc R 1 . . H
C32 0.0574(2) 0.13702(8) 0.0709(2) 0.0250(5) Uani d . 1 . . C
C33 0.1173(2) 0.17883(8) 0.12155(19) 0.0258(4) Uani d . 1 . . C
H33A 0.0757 0.2074 0.0947 0.031 Uiso calc R 1 . . H
C34 0.2386(2) 0.17807(7) 0.21167(19) 0.0231(4) Uani d . 1 . . C
H34A 0.2762 0.2062 0.2457 0.028 Uiso calc R 1 . . H
C35 -0.0763(2) 0.13590(10) -0.0203(2) 0.0351(5) Uani d . 1 . . C
H35A -0.1007 0.1076 -0.0602 0.042 Uiso calc R 1 . . H
C36 -0.1637(3) 0.17093(13) -0.0503(3) 0.0520(8) Uani d . 1 . . C
H36A -0.1439 0.2000 -0.0129 0.062 Uiso calc R 1 . . H
H36B -0.2456 0.1667 -0.1090 0.062 Uiso calc R 1 . . H
N2 0.7202(2) 0.07331(7) 0.67013(17) 0.0264(4) Uani d . 1 . . N
O1 0.83070(16) 0.09329(6) 0.71528(14) 0.0291(3) Uani d . 1 . . O
O2 0.65605(15) 0.08391(5) 0.56098(13) 0.0227(3) Uani d . 1 . . O
O3 0.6682(2) 0.04239(7) 0.72359(16) 0.0424(4) Uani d . 1 . . O
Cl1 0.64140(5) 0.18881(2) 0.61001(5) 0.02386(11) Uani d . 1 . . Cl
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'
Cu Cu 0.3201 1.2651 '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_publ_flag
O2 Cu1 N1 174.25(7) y
O2 Cu1 N7 91.42(7) y
N1 Cu1 N7 84.70(7) y
O2 Cu1 N4 90.96(6) y
N1 Cu1 N4 84.43(6) y
N7 Cu1 N4 83.90(6) y
O2 Cu1 Cl1 90.74(5) y
N1 Cu1 Cl1 93.69(5) y
N7 Cu1 Cl1 171.91(5) y
N4 Cu1 Cl1 103.86(5) y
C2 N1 C9 110.62(15) ?
C2 N1 C19 108.91(15) ?
C9 N1 C19 109.07(14) ?
C2 N1 Cu1 102.93(11) ?
C9 N1 Cu1 110.01(12) ?
C19 N1 Cu1 115.16(12) ?
N1 C2 C3 111.57(15) ?
N1 C2 H2A 109.3 ?
C3 C2 H2A 109.3 ?
N1 C2 H2B 109.3 ?
C3 C2 H2B 109.3 ?
H2A C2 H2B 108.0 ?
N4 C3 C2 111.14(15) ?
N4 C3 H3A 109.4 ?
C2 C3 H3A 109.4 ?
N4 C3 H3B 109.4 ?
C2 C3 H3B 109.4 ?
H3A C3 H3B 108.0 ?
C3 N4 C5 114.67(16) ?
C3 N4 C28 112.96(15) ?
C5 N4 C28 113.53(15) ?
C3 N4 Cu1 105.46(11) ?
C5 N4 Cu1 101.48(11) ?
C28 N4 Cu1 107.44(12) ?
N4 C5 C6 112.12(16) ?
N4 C5 H5A 109.2 ?
C6 C5 H5A 109.2 ?
N4 C5 H5B 109.2 ?
C6 C5 H5B 109.2 ?
H5A C5 H5B 107.9 ?
N7 C6 C5 113.28(17) ?
N7 C6 H6A 108.9 ?
C5 C6 H6A 108.9 ?
N7 C6 H6B 108.9 ?
C5 C6 H6B 108.9 ?
H6A C6 H6B 107.7 ?
C8 N7 C6 111.24(15) ?
C8 N7 C10 110.14(15) ?
C6 N7 C10 112.37(15) ?
C8 N7 Cu1 103.15(12) ?
C6 N7 Cu1 108.89(12) ?
C10 N7 Cu1 110.66(12) ?
N7 C8 C9 110.17(15) ?
N7 C8 H8A 109.6 ?
C9 C8 H8A 109.6 ?
N7 C8 H8B 109.6 ?
C9 C8 H8B 109.6 ?
H8A C8 H8B 108.1 ?
N1 C9 C8 110.15(15) ?
N1 C9 H9A 109.6 ?
C8 C9 H9A 109.6 ?
N1 C9 H9B 109.6 ?
C8 C9 H9B 109.6 ?
H9A C9 H9B 108.1 ?
N7 C10 C11 116.09(16) ?
N7 C10 H10A 108.3 ?
C11 C10 H10A 108.3 ?
N7 C10 H10B 108.3 ?
C11 C10 H10B 108.3 ?
H10A C10 H10B 107.4 ?
C16 C11 C12 117.85(19) ?
C16 C11 C10 123.34(18) ?
C12 C11 C10 118.80(18) ?
C13 C12 C11 121.6(2) ?
C13 C12 H12A 119.2 ?
C11 C12 H12A 119.2 ?
C12 C13 C14 120.5(2) ?
C12 C13 H13A 119.8 ?
C14 C13 H13A 119.8 ?
C13 C14 C15 118.1(2) ?
C13 C14 C17 121.8(2) ?
C15 C14 C17 120.1(2) ?
C16 C15 C14 121.29(19) ?
C16 C15 H15A 119.4 ?
C14 C15 H15A 119.4 ?
C11 C16 C15 120.6(2) ?
C11 C16 H16A 119.7 ?
C15 C16 H16A 119.7 ?
C18 C17 C14 126.0(2) ?
C18 C17 H17A 117.0 ?
C14 C17 H17A 117.0 ?
C17 C18 H18A 120.0 ?
C17 C18 H18B 120.0 ?
H18A C18 H18B 120.0 ?
N1 C19 C20 111.66(15) ?
N1 C19 H19A 109.3 ?
C20 C19 H19A 109.3 ?
N1 C19 H19B 109.3 ?
C20 C19 H19B 109.3 ?
H19A C19 H19B 107.9 ?
C21 C20 C25 118.04(17) ?
C21 C20 C19 120.94(18) ?
C25 C20 C19 120.92(17) ?
C22 C21 C20 120.97(18) ?
C22 C21 H21A 119.5 ?
C20 C21 H21A 119.5 ?
C21 C22 C23 120.96(18) ?
C21 C22 H22A 119.5 ?
C23 C22 H22A 119.5 ?
C22 C23 C24 118.18(18) ?
C22 C23 C26 119.73(18) ?
C24 C23 C26 122.04(19) ?
C25 C24 C23 120.67(19) ?
C25 C24 H24A 119.7 ?
C23 C24 H24A 119.7 ?
C24 C25 C20 121.17(18) ?
C24 C25 H25A 119.4 ?
C20 C25 H25A 119.4 ?
C27 C26 C23 125.8(2) ?
C27 C26 H26A 117.1 ?
C23 C26 H26A 117.1 ?
C26 C27 H27A 120.0 ?
C26 C27 H27B 120.0 ?
H27A C27 H27B 120.0 ?
N4 C28 C29 116.32(16) ?
N4 C28 H28A 108.2 ?
C29 C28 H28A 108.2 ?
N4 C28 H28B 108.2 ?
C29 C28 H28B 108.2 ?
H28A C28 H28B 107.4 ?
C34 C29 C30 118.38(19) ?
C34 C29 C28 120.30(18) ?
C30 C29 C28 121.25(18) ?
C31 C30 C29 120.37(19) ?
C31 C30 H30A 119.8 ?
C29 C30 H30A 119.8 ?
C30 C31 C32 121.1(2) ?
C30 C31 H31A 119.4 ?
C32 C31 H31A 119.4 ?
C33 C32 C31 118.2(2) ?
C33 C32 C35 122.3(2) ?
C31 C32 C35 119.5(2) ?
C34 C33 C32 120.3(2) ?
C34 C33 H33A 119.8 ?
C32 C33 H33A 119.8 ?
C33 C34 C29 121.52(19) ?
C33 C34 H34A 119.2 ?
C29 C34 H34A 119.2 ?
C36 C35 C32 126.4(3) ?
C36 C35 H35A 116.8 ?
C32 C35 H35A 116.8 ?
C35 C36 H36A 120.0 ?
C35 C36 H36B 120.0 ?
H36A C36 H36B 120.0 ?
O1 N2 O3 122.98(19) ?
O1 N2 O2 119.28(18) ?
O3 N2 O2 117.72(19) ?
N2 O2 Cu1 114.34(13) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . 1.9837(15) y
Cu1 N1 . 2.0428(17) y
Cu1 N7 . 2.1111(17) y
Cu1 N4 . 2.2232(17) y
Cu1 Cl1 . 2.2892(6) y
N1 C2 . 1.488(2) ?
N1 C9 . 1.497(2) ?
N1 C19 . 1.508(2) ?
C2 C3 . 1.535(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 N4 . 1.472(2) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
N4 C5 . 1.479(3) ?
N4 C28 . 1.491(2) ?
C5 C6 . 1.529(3) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 N7 . 1.504(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
N7 C8 . 1.482(3) ?
N7 C10 . 1.506(2) ?
C8 C9 . 1.520(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.517(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C16 . 1.388(3) ?
C11 C12 . 1.403(3) ?
C12 C13 . 1.378(3) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.394(3) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.396(3) ?
C14 C17 . 1.483(3) ?
C15 C16 . 1.389(3) ?
C15 H15A . 0.9300 ?
C16 H16A . 0.9300 ?
C17 C18 . 1.312(3) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C18 H18B . 0.9300 ?
C19 C20 . 1.512(3) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.395(3) ?
C20 C25 . 1.399(3) ?
C21 C22 . 1.391(3) ?
C21 H21A . 0.9300 ?
C22 C23 . 1.395(3) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.402(3) ?
C23 C26 . 1.478(3) ?
C24 C25 . 1.387(3) ?
C24 H24A . 0.9300 ?
C25 H25A . 0.9300 ?
C26 C27 . 1.315(4) ?
C26 H26A . 0.9300 ?
C27 H27A . 0.9300 ?
C27 H27B . 0.9300 ?
C28 C29 . 1.511(3) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C34 . 1.393(3) ?
C29 C30 . 1.393(3) ?
C30 C31 . 1.389(3) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.402(3) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.394(3) ?
C32 C35 . 1.480(3) ?
C33 C34 . 1.386(3) ?
C33 H33A . 0.9300 ?
C34 H34A . 0.9300 ?
C35 C36 . 1.310(4) ?
C35 H35A . 0.9300 ?
C36 H36A . 0.9300 ?
C36 H36B . 0.9300 ?
N2 O1 . 1.230(2) ?
N2 O3 . 1.237(3) ?
N2 O2 . 1.291(2) ?
