#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:23:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712076.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_7712076
loop_
_publ_author_name
'Tarakanov, Pavel A.'
'Simakov, Anton O.'
'Pushkarev, Victor E.'
'Konev, Dmitry V.'
'Goncharova, Olga A.'
'Slesarenko, Nikita A.'
'Tarakanova, Ekaterina N.'
'Nefedov, Sergey E.'
'Stuzhin, Pavel A.'
_publ_section_title
;
 Electronic and steric effects controlling monomer-dimer self-assembly in
 6H-1,4-diazepinoporphyrazines: an experimental and theoretical
 study.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2124
_journal_page_last               2134
_journal_paper_doi               10.1039/d2dt03371b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C108 H112 N16 Ni O0'
_chemical_formula_weight         1692.84
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-28 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                92.735(2)
_cell_angle_beta                 97.846(2)
_cell_angle_gamma                102.021(2)
_cell_formula_units_Z            4
_cell_length_a                   14.534(2)
_cell_length_b                   25.961(4)
_cell_length_c                   32.780(5)
_cell_measurement_reflns_used    3621
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      9.86
_cell_measurement_theta_min      2.24
_cell_volume                     11947(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2063
_diffrn_reflns_av_unetI/netI     0.3530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            97571
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    0.207
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_description       prizm
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1888
_refine_ls_number_reflns         41984
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.3015
_refine_ls_R_factor_gt           0.1267
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2819
_refine_ls_wR_factor_ref         0.3479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11220
_reflns_number_total             41984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03371b2.cif
_cod_data_source_block           nidiaz
_cod_depositor_comments          'Adding full bibliography for 7712076.cif.'
_cod_database_code               7712076
_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   0.972
_shelx_estimated_absorpt_t_max   0.980
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
Ni1 Ni -0.26538(8) 0.10256(4) 0.29489(4) 0.0578(4) Uani 1 1 d . . . . .
Ni2 Ni -0.15658(8) 1.09961(4) 0.21540(4) 0.0555(4) Uani 1 1 d . . . . .
N1 N -0.1482(5) 0.1309(3) 0.3281(2) 0.062(2) Uani 1 1 d . . . . .
N2 N -0.1015(6) 0.0510(3) 0.3508(2) 0.065(2) Uani 1 1 d . . . . .
N3 N -0.2503(5) 0.0336(3) 0.3053(2) 0.055(2) Uani 1 1 d . . . . .
N4 N -0.3937(5) -0.0195(3) 0.2654(2) 0.054(2) Uani 1 1 d . . . . .
N5 N -0.3825(5) 0.0741(3) 0.2630(2) 0.055(2) Uani 1 1 d . . . . .
N6 N -0.4374(5) 0.1535(3) 0.2433(2) 0.060(2) Uani 1 1 d . . . . .
N7 N -0.2831(5) 0.1712(3) 0.2866(2) 0.059(2) Uani 1 1 d . . . . .
N8 N -0.1381(5) 0.2248(3) 0.3250(2) 0.060(2) Uani 1 1 d . . . . .
N9 N 0.0413(6) 0.2371(3) 0.3805(2) 0.059(2) Uani 1 1 d . . . . .
N10 N 0.0635(6) 0.1239(3) 0.3987(2) 0.064(2) Uani 1 1 d . . . . .
N11 N -0.1344(5) -0.0608(3) 0.3567(2) 0.069(2) Uani 1 1 d . . . . .
N12 N -0.3237(5) -0.1092(3) 0.2961(2) 0.070(2) Uani 1 1 d . . . . .
N13 N -0.5747(6) -0.0319(3) 0.2142(2) 0.069(2) Uani 1 1 d . . . . .
N14 N -0.6078(6) 0.0818(3) 0.2015(2) 0.067(2) Uani 1 1 d . . . . .
N15 N -0.4084(5) 0.2676(3) 0.2441(2) 0.066(2) Uani 1 1 d . . . . .
N16 N -0.2126(5) 0.3142(3) 0.2993(2) 0.062(2) Uani 1 1 d . . . . .
N17 N -0.0833(5) 1.1682(2) 0.2324(2) 0.056(2) Uani 1 1 d . . . . .
N18 N 0.0548(5) 1.1489(3) 0.2733(2) 0.057(2) Uani 1 1 d . . . . .
N19 N -0.0617(5) 1.0707(3) 0.2448(2) 0.054(2) Uani 1 1 d . . . . .
N20 N -0.1283(5) 0.9771(3) 0.2305(2) 0.059(2) Uani 1 1 d . . . . .
N21 N -0.2284(5) 1.0318(2) 0.1966(2) 0.054(2) Uani 1 1 d . . . . .
N22 N -0.3615(5) 1.0501(3) 0.1537(2) 0.064(2) Uani 1 1 d . . . . .
N23 N -0.2505(5) 1.1284(2) 0.1845(2) 0.053(2) Uani 1 1 d . . . . .
N24 N -0.1848(5) 1.2219(3) 0.1987(2) 0.0505(19) Uani 1 1 d . . . . .
N25 N -0.0331(5) 1.3110(3) 0.2332(2) 0.064(2) Uani 1 1 d . . . . .
N26 N 0.1214(5) 1.2623(3) 0.2841(2) 0.061(2) Uani 1 1 d . . . . .
N27 N 0.1666(6) 1.0762(3) 0.3060(3) 0.070(2) Uani 1 1 d . . . . .
N28 N 0.0404(5) 0.9633(3) 0.2816(2) 0.071(3) Uani 1 1 d . . . . .
N29 N -0.2682(5) 0.8879(3) 0.1882(2) 0.060(2) Uani 1 1 d . . . . .
N30 N -0.4201(5) 0.9374(3) 0.1344(2) 0.066(2) Uani 1 1 d . . . . .
N31 N -0.4642(6) 1.1221(3) 0.1128(2) 0.070(2) Uani 1 1 d . . . . .
N32 N -0.3494(5) 1.2362(3) 0.1442(2) 0.056(2) Uani 1 1 d . . . . .
C1 C -0.0889(6) 0.1020(4) 0.3501(3) 0.051(2) Uani 1 1 d . . . . .
C2 C -0.1764(6) 0.0203(3) 0.3291(3) 0.047(2) Uani 1 1 d . . . . .
C3 C -0.1886(7) -0.0365(3) 0.3295(3) 0.064(3) Uani 1 1 d . . . . .
C4 C -0.1318(6) -0.1098(4) 0.3456(3) 0.068(3) Uani 1 1 d . . . . .
C5 C -0.0897(7) -0.1401(4) 0.3788(4) 0.076(3) Uani 1 1 d . . . . .
C6 C -0.0489(10) -0.1164(5) 0.4159(4) 0.118(5) Uani 1 1 d . . . . .
H6A H -0.047159 -0.079836 0.421080 0.141 Uiso 1 1 calc R U . . .
C7 C -0.0088(10) -0.1428(5) 0.4473(4) 0.126(5) Uani 1 1 d . . . . .
H7A H 0.020900 -0.123668 0.472736 0.151 Uiso 1 1 calc R U . . .
C8 C -0.0112(9) -0.1944(5) 0.4425(4) 0.099(4) Uani 1 1 d . . . . .
C13 C -0.0510(11) -0.2185(5) 0.4047(4) 0.137(4) Uani 1 1 d . . . . .
H13A H -0.049868 -0.254690 0.399574 0.164 Uiso 1 1 calc R U . . .
C14 C -0.0937(11) -0.1934(5) 0.3728(4) 0.137(4) Uani 1 1 d . . . . .
H14A H -0.124754 -0.212791 0.347652 0.164 Uiso 1 1 calc R U . . .
C15 C -0.1695(7) -0.1339(4) 0.3030(3) 0.083(3) Uani 1 1 d . . . . .
H15A H -0.146378 -0.166640 0.298107 0.099 Uiso 1 1 calc R U . . .
H15B H -0.148354 -0.109049 0.282497 0.099 Uiso 1 1 calc R U . . .
C16 C -0.2777(7) -0.1464(4) 0.2993(3) 0.072(3) Uani 1 1 d . . . . .
C17 C -0.3324(8) -0.2011(4) 0.3000(3) 0.074(3) Uani 1 1 d . . . . .
C18 C -0.2990(8) -0.2464(4) 0.2883(4) 0.113(4) Uani 1 1 d . . . . .
H18A H -0.239960 -0.241914 0.278144 0.136 Uiso 1 1 calc R U . . .
C19 C -0.3502(10) -0.2966(4) 0.2914(4) 0.115(5) Uani 1 1 d . . . . .
H19A H -0.324517 -0.326231 0.284860 0.138 Uiso 1 1 calc R U . . .
C20 C -0.4368(10) -0.3039(5) 0.3036(5) 0.120(5) Uani 1 1 d . . . . .
C22 C -0.3976(9) 1.3641(4) 0.0781(3) 0.099(4) Uani 1 1 d . . . . .
H22A H -0.347294 1.385268 0.066766 0.119 Uiso 1 1 calc R U . . .
C26 C -0.4705(8) -0.2601(5) 0.3135(5) 0.140(6) Uani 1 1 d . . . . .
H26A H -0.531249 -0.264853 0.322181 0.168 Uiso 1 1 calc R U . . .
C27 C -0.4214(9) -0.2108(4) 0.3114(4) 0.108(4) Uani 1 1 d . . . . .
H27A H -0.448774 -0.181817 0.317925 0.129 Uiso 1 1 calc R U . . .
C28 C -0.2739(7) -0.0584(4) 0.3046(3) 0.066(3) Uani 1 1 d . . . . .
C29 C -0.3109(6) -0.0131(3) 0.2883(3) 0.054(2) Uani 1 1 d . . . . .
C30 C -0.4255(6) 0.0218(3) 0.2527(3) 0.050(2) Uani 1 1 d . . . . .
C31 C -0.5153(7) 0.0159(4) 0.2269(3) 0.062(3) Uani 1 1 d . . . . .
C32 C -0.6322(7) -0.0378(4) 0.1801(3) 0.076(3) Uani 1 1 d . . . . .
C33 C -0.7066(11) -0.0860(5) 0.1701(4) 0.142(3) Uani 1 1 d . . . . .
C34 C -0.7232(10) -0.1187(4) 0.1981(4) 0.142(3) Uani 1 1 d . . . . .
H34A H -0.692099 -0.109535 0.225675 0.170 Uiso 1 1 calc R U . . .
C35 C -0.7879(10) -0.1683(4) 0.1877(4) 0.142(3) Uani 1 1 d . . . . .
H35A H -0.791649 -0.193011 0.208169 0.170 Uiso 1 1 calc R U . . .
C36 C -0.8424(11) -0.1825(5) 0.1521(4) 0.142(3) Uani 1 1 d . . . . .
C41 C -0.8244(8) -0.1507(5) 0.1238(4) 0.111(4) Uani 1 1 d . . . . .
H41A H -0.859179 -0.159914 0.096792 0.133 Uiso 1 1 calc R U . . .
C42 C -0.7544(8) -0.1019(5) 0.1310(4) 0.101(4) Uani 1 1 d . . . . .
H42A H -0.741189 -0.080739 0.108795 0.121 Uiso 1 1 calc R U . . .
C43 C -0.6207(7) 0.0074(3) 0.1486(3) 0.076(3) Uani 1 1 d . . . . .
H43A H -0.553387 0.019336 0.144678 0.092 Uiso 1 1 calc R U . . .
H43B H -0.659866 -0.005049 0.121367 0.092 Uiso 1 1 calc R U . . .
C44 C -0.6573(7) 0.0525(4) 0.1705(3) 0.073(3) Uani 1 1 d . . . . .
C45 C -0.7525(7) 0.0624(4) 0.1541(4) 0.067(3) Uani 1 1 d . . . . .
C46 C -0.7907(8) 0.0494(4) 0.1132(4) 0.093(4) Uani 1 1 d . . . . .
H46A H -0.759515 0.031631 0.095166 0.111 Uiso 1 1 calc R U . . .
C47 C -0.8764(9) 0.0632(4) 0.0990(4) 0.104(4) Uani 1 1 d . . . . .
H47A H -0.902340 0.053817 0.070761 0.125 Uiso 1 1 calc R U . . .
C48 C -0.9273(8) 0.0896(5) 0.1227(4) 0.087(3) Uani 1 1 d . . . . .
C53 C -0.8872(9) 0.0990(5) 0.1641(4) 0.114(4) Uani 1 1 d . . . . .
H53A H -0.919747 0.114044 0.183241 0.137 Uiso 1 1 calc R U . . .
C54 C -0.8017(8) 0.0870(4) 0.1776(3) 0.086(4) Uani 1 1 d . . . . .
H54A H -0.774995 0.096733 0.205708 0.103 Uiso 1 1 calc R U . . .
C55 C -0.5299(7) 0.0656(3) 0.2199(3) 0.066(3) Uani 1 1 d . . . . .
C56 C -0.4458(6) 0.1011(4) 0.2436(3) 0.058(3) Uani 1 1 d . . . . .
C57 C -0.3578(6) 0.1854(3) 0.2625(3) 0.051(2) Uani 1 1 d . . . . .
C58 C -0.3414(7) 0.2430(3) 0.2619(3) 0.058(3) Uani 1 1 d . . . . .
C59 C -0.3798(7) 0.3149(4) 0.2321(3) 0.060(3) Uani 1 1 d . . . . .
C60 C -0.4495(8) 0.3481(4) 0.2211(3) 0.064(3) Uani 1 1 d . . . . .
C61 C -0.5401(9) 0.3337(4) 0.2302(4) 0.108(4) Uani 1 1 d . . . . .
H61A H -0.557808 0.301839 0.243038 0.129 Uiso 1 1 calc R U . . .
C62 C -0.6055(8) 0.3640(4) 0.2215(4) 0.106(4) Uani 1 1 d . . . . .
H62A H -0.668591 0.351305 0.226731 0.128 Uiso 1 1 calc R U . . .
C63 C -0.5840(8) 0.4105(4) 0.2059(4) 0.082(3) Uani 1 1 d . . . . .
C68 C -0.4934(9) 0.4255(4) 0.1955(3) 0.093(4) Uani 1 1 d . . . . .
H68A H -0.477221 0.457752 0.182883 0.112 Uiso 1 1 calc R U . . .
C69 C -0.4243(8) 0.3946(4) 0.2029(4) 0.102(4) Uani 1 1 d . . . . .
H69A H -0.362542 0.405535 0.195538 0.122 Uiso 1 1 calc R U . . .
C70 C -0.2737(6) 0.3355(3) 0.2316(3) 0.063(3) Uani 1 1 d . . . . .
H70A H -0.246127 0.307811 0.219219 0.076 Uiso 1 1 calc R U . . .
H70B H -0.263614 0.366542 0.215013 0.076 Uiso 1 1 calc R U . . .
C71 C -0.2271(6) 0.3507(3) 0.2750(3) 0.057(3) Uani 1 1 d . . . . .
C72 C -0.1980(6) 0.4062(4) 0.2917(4) 0.062(3) Uani 1 1 d . . . . .
C73 C -0.2017(8) 0.4480(4) 0.2693(3) 0.086(3) Uani 1 1 d . . . . .
H73A H -0.221936 0.442539 0.240355 0.104 Uiso 1 1 calc R U . . .
C74 C -0.1757(8) 0.4996(4) 0.2884(5) 0.096(4) Uani 1 1 d . . . . .
H74A H -0.179854 0.528046 0.271632 0.116 Uiso 1 1 calc R U . . .
C75 C -0.1461(7) 0.5106(4) 0.3280(4) 0.077(3) Uani 1 1 d . . . . .
C80 C -0.1374(9) 0.4699(5) 0.3509(4) 0.111(4) Uani 1 1 d . . . . .
H80A H -0.113007 0.476469 0.379533 0.133 Uiso 1 1 calc R U . . .
C81 C -0.1645(8) 0.4173(4) 0.3328(4) 0.093(4) Uani 1 1 d . . . . .
H81A H -0.159072 0.388995 0.349640 0.111 Uiso 1 1 calc R U . . .
C82 C -0.2568(6) 0.2627(3) 0.2859(3) 0.051(2) Uani 1 1 d . . . . .
C83 C -0.2212(7) 0.2188(3) 0.3018(3) 0.059(3) Uani 1 1 d . . . . .
C84 C -0.1043(6) 0.1833(4) 0.3383(3) 0.053(2) Uani 1 1 d . . . . .
C85 C -0.0129(6) 0.1902(4) 0.3635(3) 0.058(3) Uani 1 1 d . . . . .
C86 C 0.1315(7) 0.2414(3) 0.3902(3) 0.057(3) Uani 1 1 d . . . . .
C87 C 0.1838(7) 0.2886(4) 0.4175(3) 0.065(3) Uani 1 1 d . . . . .
C88 C 0.1381(9) 0.3236(5) 0.4326(4) 0.112(4) Uani 1 1 d . . . . .
H88A H 0.071803 0.319669 0.423767 0.135 Uiso 1 1 calc R U . . .
C89 C 0.1861(10) 0.3652(5) 0.4608(4) 0.118(5) Uani 1 1 d . . . . .
H89A H 0.150654 0.387454 0.472492 0.142 Uiso 1 1 calc R U . . .
C90 C 0.2819(11) 0.3753(6) 0.4723(4) 0.119(5) Uani 1 1 d . . . . .
C95 C 0.3276(9) 0.3413(6) 0.4547(4) 0.126(5) Uani 1 1 d . . . . .
H95A H 0.394723 0.347063 0.461784 0.152 Uiso 1 1 calc R U . . .
C96 C 0.2824(8) 0.2991(4) 0.4274(3) 0.087(3) Uani 1 1 d . . . . .
H96A H 0.318047 0.277308 0.415386 0.104 Uiso 1 1 calc R U . . .
C97 C 0.1762(7) 0.1973(4) 0.3790(3) 0.074(3) Uani 1 1 d . . . . .
H97A H 0.246179 0.209648 0.382440 0.089 Uiso 1 1 calc R U . . .
H97B H 0.153023 0.183997 0.349859 0.089 Uiso 1 1 calc R U . . .
C98 C 0.1494(7) 0.1529(3) 0.4077(3) 0.061(3) Uani 1 1 d . . . . .
C99 C 0.2099(8) 0.1455(4) 0.4437(4) 0.068(3) Uani 1 1 d . . . . .
C100 C 0.3079(9) 0.1654(4) 0.4491(4) 0.095(4) Uani 1 1 d . . . . .
H10A H 0.335783 0.183060 0.427646 0.114 Uiso 1 1 calc R U . . .
C101 C 0.3652(8) 0.1598(5) 0.4853(4) 0.107(4) Uani 1 1 d . . . . .
H10B H 0.431678 0.174245 0.488488 0.128 Uiso 1 1 calc R U . . .
C102 C 0.3265(10) 0.1335(5) 0.5169(4) 0.100(4) Uani 1 1 d . . . . .
C107 C 0.2314(10) 0.1152(6) 0.5106(4) 0.129(5) Uani 1 1 d . . . . .
H10C H 0.202309 0.097581 0.531841 0.155 Uiso 1 1 calc R U . . .
C108 C 0.1758(9) 0.1208(5) 0.4754(4) 0.102(4) Uani 1 1 d . . . . .
H10D H 0.109325 0.106697 0.472797 0.123 Uiso 1 1 calc R U . . .
C109 C -0.0039(7) 0.1385(3) 0.3708(3) 0.062(3) Uani 1 1 d . . . . .
C110 C -0.1082(6) 1.2149(3) 0.2209(3) 0.050(2) Uani 1 1 d . . . . .
C111 C -0.0327(6) 1.2594(3) 0.2416(3) 0.060(3) Uani 1 1 d . . . . .
C112 C 0.0122(6) 1.3475(4) 0.2613(3) 0.060(3) Uani 1 1 d . . . . .
C113 C 0.0290(6) 1.4034(3) 0.2485(4) 0.058(3) Uani 1 1 d . . . . .
C114 C 0.0202(7) 1.4120(4) 0.2084(4) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.002963 1.382883 0.188159 0.097 Uiso 1 1 calc R U . . .
C115 C 0.0360(8) 1.4635(4) 0.1960(4) 0.096(4) Uani 1 1 d . . . . .
H11B H 0.028701 1.468758 0.167308 0.115 Uiso 1 1 calc R U . . .
C116 C 0.0616(7) 1.5062(4) 0.2239(5) 0.083(3) Uani 1 1 d . . . . .
C117 C 0.0794(7) 1.5628(4) 0.2102(4) 0.094(4) Uani 1 1 d D . . . .
C118 C 0.0062(18) 1.5938(9) 0.2249(10) 0.140(6) Uani 0.5 1 d D . P A 1
H11C H 0.007240 1.625538 0.209744 0.209 Uiso 0.5 1 calc R U P A 1
H11D H 0.023498 1.604139 0.254567 0.209 Uiso 0.5 1 calc R U P A 1
H11E H -0.057856 1.571174 0.219569 0.209 Uiso 0.5 1 calc R U P A 1
C119 C 0.1822(14) 1.5931(9) 0.2303(10) 0.140(6) Uani 0.5 1 d D . P A 1
H11F H 0.194105 1.629242 0.221758 0.209 Uiso 0.5 1 calc R U P A 1
H11G H 0.187084 1.594130 0.260498 0.209 Uiso 0.5 1 calc R U P A 1
H11H H 0.229316 1.574800 0.221307 0.209 Uiso 0.5 1 calc R U P A 1
C120 C 0.078(2) 1.5603(8) 0.1621(7) 0.140(6) Uani 0.5 1 d D . P A 1
H12A H 0.015009 1.562358 0.148334 0.209 Uiso 0.5 1 calc R U P A 1
H12B H 0.093362 1.527039 0.152748 0.209 Uiso 0.5 1 calc R U P A 1
H12C H 0.125729 1.590058 0.155155 0.209 Uiso 0.5 1 calc R U P A 1
C18A C -0.0140(14) 1.5718(9) 0.1900(10) 0.140(6) Uani 0.5 1 d D . P A 2
H18B H -0.050845 1.580465 0.211271 0.209 Uiso 0.5 1 calc R U P A 2
H18C H -0.049375 1.539768 0.173250 0.209 Uiso 0.5 1 calc R U P A 2
H18D H -0.002825 1.601171 0.172296 0.209 Uiso 0.5 1 calc R U P A 2
C19A C 0.119(2) 1.6046(8) 0.2448(7) 0.140(6) Uani 0.5 1 d D . P A 2
H19B H 0.177786 1.597769 0.259613 0.209 Uiso 0.5 1 calc R U P A 2
H19C H 0.072284 1.604163 0.263895 0.209 Uiso 0.5 1 calc R U P A 2
H19D H 0.132005 1.639271 0.233619 0.209 Uiso 0.5 1 calc R U P A 2
C20A C 0.1541(19) 1.5709(9) 0.1825(10) 0.140(6) Uani 0.5 1 d D . P A 2
H20A H 0.210498 1.559521 0.195608 0.209 Uiso 0.5 1 calc R U P A 2
H20B H 0.171308 1.608366 0.177606 0.209 Uiso 0.5 1 calc R U P A 2
H20C H 0.129322 1.549995 0.156100 0.209 Uiso 0.5 1 calc R U P A 2
C121 C 0.0686(7) 1.4990(4) 0.2656(4) 0.086(3) Uani 1 1 d . . . . .
H12D H 0.082930 1.528272 0.285637 0.103 Uiso 1 1 calc R U . . .
C122 C 0.0535(7) 1.4460(4) 0.2775(4) 0.083(3) Uani 1 1 d . . . . .
H12E H 0.060386 1.440027 0.305997 0.100 Uiso 1 1 calc R U . . .
C123 C 0.0470(6) 1.3349(3) 0.3037(3) 0.068(3) Uani 1 1 d . . . . .
H12F H -0.003752 1.309989 0.314410 0.082 Uiso 1 1 calc R U . . .
H12G H 0.065628 1.367524 0.322559 0.082 Uiso 1 1 calc R U . . .
C124 C 0.1332(6) 1.3100(3) 0.3014(3) 0.057(3) Uani 1 1 d . . . . .
C125 C 0.2300(7) 1.3403(4) 0.3175(3) 0.068(3) Uani 1 1 d . . . . .
C126 C 0.2478(8) 1.3895(5) 0.3376(4) 0.111(4) Uani 1 1 d . . . . .
H12H H 0.196599 1.405098 0.342935 0.133 Uiso 1 1 calc R U . . .
C127 C 0.3420(9) 1.4167(4) 0.3502(3) 0.093(4) Uani 1 1 d . . . . .
H12I H 0.354188 1.452237 0.361702 0.112 Uiso 1 1 calc R U . . .
C128 C 0.4161(7) 1.3936(5) 0.3465(3) 0.085(3) Uani 1 1 d . . . . .
C133 C 0.3969(8) 1.3428(5) 0.3286(4) 0.129(5) Uani 1 1 d . . . . .
H13B H 0.447463 1.325657 0.325499 0.155 Uiso 1 1 calc R U . . .
C134 C 0.3054(7) 1.3173(4) 0.3155(4) 0.110(4) Uani 1 1 d . . . . .
H13C H 0.293441 1.281675 0.304285 0.132 Uiso 1 1 calc R U . . .
C135 C 0.0342(7) 1.2383(3) 0.2633(3) 0.056(3) Uani 1 1 d . . . . .
C136 C 0.0034(7) 1.1818(3) 0.2557(3) 0.055(3) Uani 1 1 d . . . . .
C137 C 0.0215(7) 1.0967(3) 0.2670(3) 0.052(2) Uani 1 1 d . . . . .
C138 C 0.0748(8) 1.0608(4) 0.2861(3) 0.070(3) Uani 1 1 d . . . . .
C139 C 0.1919(8) 1.0475(4) 0.3363(4) 0.090(4) Uani 1 1 d . . . . .
C140 C 0.2939(8) 1.0558(4) 0.3523(4) 0.084(3) Uani 1 1 d . . . . .
C141 C 0.3603(8) 1.0737(5) 0.3318(4) 0.124(3) Uani 1 1 d . . . . .
H14C H 0.342415 1.081338 0.304162 0.148 Uiso 1 1 calc R U . . .
C142 C 0.4600(8) 1.0834(5) 0.3471(4) 0.124(3) Uani 1 1 d . . . . .
H14D H 0.505242 1.093807 0.329113 0.148 Uiso 1 1 calc R U . . .
C143 C 0.4899(9) 1.0776(6) 0.3877(5) 0.124(3) Uani 1 1 d . . . . .
C148 C 0.4205(9) 1.0567(5) 0.4090(4) 0.117(4) Uani 1 1 d . . . . .
H14E H 0.438223 1.047803 0.436330 0.141 Uiso 1 1 calc R U . . .
C149 C 0.3218(10) 1.0472(5) 0.3931(4) 0.112(4) Uani 1 1 d . . . . .
H14B H 0.275492 1.034996 0.410326 0.134 Uiso 1 1 calc R U . . .
C150 C 0.1163(8) 1.0039(4) 0.3531(3) 0.094(4) Uani 1 1 d . . . . .
H15C H 0.059806 1.017484 0.358280 0.112 Uiso 1 1 calc R U . . .
H15D H 0.144186 0.990886 0.378854 0.112 Uiso 1 1 calc R U . . .
C151 C 0.0904(7) 0.9590(4) 0.3159(4) 0.089(4) Uani 1 1 d . . . . .
C152 C 0.1250(7) 0.9100(4) 0.3235(3) 0.079(3) Uani 1 1 d D . . . .
C153 C 0.1623(8) 0.8968(4) 0.3598(4) 0.107(4) Uani 1 1 d . . . . .
H15E H 0.167108 0.919361 0.384051 0.129 Uiso 1 1 calc R U . . .
C154 C 0.1943(9) 0.8496(4) 0.3625(4) 0.115(3) Uani 1 1 d . . . . .
H15F H 0.224225 0.842417 0.388539 0.138 Uiso 1 1 calc R U . . .
C155 C 0.1856(9) 0.8150(4) 0.3312(4) 0.115(3) Uani 1 1 d . . . . .
C160 C 0.1410(8) 0.8270(4) 0.2969(4) 0.112(2) Uani 1 1 d . . . . .
H16A H 0.127101 0.801024 0.274243 0.134 Uiso 1 1 calc R U . . .
C161 C 0.1115(9) 0.8742(4) 0.2899(3) 0.112(2) Uani 1 1 d D . . . .
H16B H 0.083643 0.881115 0.263397 0.134 Uiso 1 1 calc R U . . .
C162 C 0.0209(9) 1.0115(4) 0.2745(4) 0.112(2) Uani 1 1 d . . . . .
C163 C -0.0639(10) 1.0160(4) 0.2483(4) 0.112(2) Uani 1 1 d . . . . .
C164 C -0.2046(7) 0.9844(3) 0.2080(3) 0.053(2) Uani 1 1 d . . . . .
C165 C -0.2786(6) 0.9391(3) 0.1875(3) 0.056(3) Uani 1 1 d . . . . .
C166 C -0.3442(7) 0.8520(3) 0.1802(3) 0.062(3) Uani 1 1 d . . . . .
C167 C -0.3365(7) 0.7953(4) 0.1739(3) 0.073(3) Uani 1 1 d . . . . .
C168 C -0.2549(8) 0.7850(4) 0.1623(4) 0.110(4) Uani 1 1 d . . . . .
H16C H -0.206601 0.813479 0.156761 0.132 Uiso 1 1 calc R U . . .
C169 C -0.2418(9) 0.7350(5) 0.1585(5) 0.131(5) Uani 1 1 d . . . . .
H16D H -0.182867 0.729268 0.151887 0.157 Uiso 1 1 calc R U . . .
C170 C -0.3114(10) 0.6922(4) 0.1640(4) 0.108(4) Uani 1 1 d . . . . .
C175 C -0.3932(9) 0.7019(4) 0.1747(4) 0.116(5) Uani 1 1 d . . . . .
H17A H -0.443129 0.673088 0.178086 0.139 Uiso 1 1 calc R U . . .
C176 C -0.4060(8) 0.7537(4) 0.1811(4) 0.106(4) Uani 1 1 d . . . . .
H17B H -0.462345 0.759796 0.190244 0.127 Uiso 1 1 calc R U . . .
C177 C -0.4410(6) 0.8660(3) 0.1790(3) 0.079(3) Uani 1 1 d . . . . .
H17C H -0.490452 0.834083 0.181131 0.094 Uiso 1 1 calc R U . . .
H17D H -0.439905 0.892079 0.202244 0.094 Uiso 1 1 calc R U . . .
C178 C -0.4611(8) 0.8889(4) 0.1386(3) 0.085(2) Uani 1 1 d . . . . .
C179 C -0.5283(8) 0.8601(4) 0.1034(3) 0.085(2) Uani 1 1 d . . . . .
C180 C -0.5838(7) 0.8131(4) 0.1043(3) 0.085(2) Uani 1 1 d . . . . .
H18E H -0.581064 0.796437 0.129458 0.102 Uiso 1 1 calc R U . . .
C181 C -0.6468(9) 0.7863(5) 0.0697(4) 0.122(3) Uani 1 1 d . . . . .
H18F H -0.682767 0.751884 0.072098 0.146 Uiso 1 1 calc R U . . .
C182 C -0.6577(9) 0.8084(5) 0.0331(4) 0.122(3) Uani 1 1 d . . . . .
C187 C -0.6000(11) 0.8552(5) 0.0322(4) 0.163(5) Uani 1 1 d . . . . .
H18G H -0.600474 0.871815 0.007013 0.195 Uiso 1 1 calc R U . . .
C188 C -0.5390(11) 0.8806(5) 0.0670(4) 0.163(5) Uani 1 1 d . . . . .
H18H H -0.502553 0.915001 0.064762 0.195 Uiso 1 1 calc R U . . .
C189 C -0.3455(6) 0.9614(3) 0.1643(3) 0.058(3) Uani 1 1 d . . . . .
C190 C -0.3123(6) 1.0174(3) 0.1715(3) 0.053(2) Uani 1 1 d . . . . .
C191 C -0.3311(6) 1.1024(3) 0.1606(2) 0.049(2) Uani 1 1 d . . . . .
C192 C -0.3877(7) 1.1380(3) 0.1417(3) 0.056(3) Uani 1 1 d . . . . .
C193 C -0.5260(7) 1.1529(3) 0.1085(3) 0.062(3) Uani 1 1 d . . . . .
C194 C -0.5973(8) 1.1426(4) 0.0705(4) 0.074(3) Uani 1 1 d . . . . .
C195 C -0.5872(10) 1.1120(5) 0.0375(4) 0.128(5) Uani 1 1 d . . . . .
H19E H -0.532017 1.097634 0.038330 0.153 Uiso 1 1 calc R U . . .
C196 C -0.6532(11) 1.1016(5) 0.0035(4) 0.147(6) Uani 1 1 d . . . . .
H19F H -0.644814 1.078185 -0.018196 0.177 Uiso 1 1 calc R U . . .
C197 C -0.7315(9) 1.1228(5) -0.0012(4) 0.109(4) Uani 1 1 d . . . . .
C202 C -0.7408(9) 1.1531(6) 0.0313(4) 0.115(5) Uani 1 1 d . . . . .
H20D H -0.795517 1.167998 0.029846 0.138 Uiso 1 1 calc R U . . .
C203 C -0.6758(9) 1.1640(5) 0.0666(4) 0.103(4) Uani 1 1 d . . . . .
H20E H -0.685512 1.186537 0.088558 0.124 Uiso 1 1 calc R U . . .
C204 C -0.5182(6) 1.1963(3) 0.1408(3) 0.068(3) Uani 1 1 d . . . . .
H20F H -0.505580 1.183514 0.168609 0.081 Uiso 1 1 calc R U . . .
H20G H -0.578307 1.208837 0.138676 0.081 Uiso 1 1 calc R U . . .
C205 C -0.4381(7) 1.2401(3) 0.1345(3) 0.058(3) Uani 1 1 d . . . . .
C206 C -0.4553(8) 1.2887(4) 0.1146(3) 0.073(3) Uani 1 1 d . . . . .
C207 C -0.5399(7) 1.3037(4) 0.1117(3) 0.076(3) Uani 1 1 d . . . . .
H20H H -0.591701 1.282191 0.121925 0.091 Uiso 1 1 calc R U . . .
C208 C -0.5522(9) 1.3504(4) 0.0939(4) 0.094(4) Uani 1 1 d . . . . .
H20I H -0.610308 1.361533 0.094639 0.113 Uiso 1 1 calc R U . . .
C209 C -0.4840(10) 1.3796(4) 0.0761(4) 0.097(4) Uani 1 1 d . . . . .
C214 C -0.3824(8) 1.3189(4) 0.0961(3) 0.087(3) Uani 1 1 d . . . . .
H21A H -0.323550 1.308487 0.096067 0.104 Uiso 1 1 calc R U . . .
C215 C -0.3349(6) 1.1875(3) 0.1562(3) 0.053(2) Uani 1 1 d . . . . .
C216 C -0.2488(6) 1.1821(3) 0.1815(2) 0.046(2) Uani 1 1 d . . . . .
C9 C 0.0376(9) -0.2229(5) 0.4766(5) 0.1597(9) Uani 1 1 d D . . . .
C10 C 0.029(2) -0.2016(13) 0.5194(8) 0.1597(9) Uani 0.5 1 d D . P B 1
H10E H -0.038328 -0.208974 0.523051 0.240 Uiso 0.5 1 calc R U P B 1
H10F H 0.054336 -0.163328 0.522575 0.240 Uiso 0.5 1 calc R U P B 1
H10G H 0.064737 -0.218638 0.540123 0.240 Uiso 0.5 1 calc R U P B 1
C10A C -0.015(2) -0.2178(14) 0.5145(10) 0.1597(9) Uani 0.5 1 d . . P B 2
H10H H -0.083398 -0.230040 0.506022 0.240 Uiso 0.5 1 calc R U P B 2
H10I H -0.000737 -0.180714 0.525444 0.240 Uiso 0.5 1 calc R U P B 2
H10J H 0.007280 -0.239323 0.535984 0.240 Uiso 0.5 1 calc R U P B 2
C11 C 0.0128(10) -0.2823(5) 0.4675(4) 0.1597(9) Uani 1 1 d D . . . .
H11I H 0.029674 -0.291341 0.440583 0.240 Uiso 1 1 calc R U . . .
H11J H -0.055659 -0.295349 0.467206 0.240 Uiso 1 1 calc R U . . .
H11K H 0.048198 -0.298617 0.489008 0.240 Uiso 1 1 calc R U . . .
C12 C 0.1449(10) -0.2055(5) 0.4814(5) 0.1597(9) Uani 1 1 d D . . . .
H12J H 0.164456 -0.199951 0.454209 0.240 Uiso 1 1 calc R U . . .
H12K H 0.173998 -0.232885 0.494035 0.240 Uiso 1 1 calc R U . . .
H12L H 0.165770 -0.172463 0.499096 0.240 Uiso 1 1 calc R U . . .
C21 C -0.4907(10) -0.3628(6) 0.3107(5) 0.1597(9) Uani 1 1 d D . . . .
C23 C -0.472(2) -0.3680(11) 0.3571(7) 0.1597(9) Uani 0.5 1 d D . P C 1
H23A H -0.407298 -0.348843 0.368258 0.240 Uiso 0.5 1 calc R U P C 1
H23B H -0.479148 -0.405374 0.362317 0.240 Uiso 0.5 1 calc R U P C 1
H23C H -0.517831 -0.353043 0.370648 0.240 Uiso 0.5 1 calc R U P C 1
C24 C -0.5794(10) -0.3719(5) 0.2782(5) 0.1597(9) Uani 1 1 d D . . D 1
H24A H -0.562082 -0.358077 0.252351 0.240 Uiso 1 1 calc R U . D 1
H24B H -0.625835 -0.353604 0.287953 0.240 Uiso 1 1 calc R U . D 1
H24C H -0.607354 -0.409833 0.273446 0.240 Uiso 1 1 calc R U . D 1
C23A C -0.581(2) -0.3670(11) 0.3249(10) 0.1597(9) Uani 0.5 1 d . . P C 2
H23D H -0.587060 -0.331877 0.334944 0.240 Uiso 0.5 1 calc R U P C 2
H23E H -0.632088 -0.381383 0.302155 0.240 Uiso 0.5 1 calc R U P C 2
H23F H -0.584550 -0.390450 0.347480 0.240 Uiso 0.5 1 calc R U P C 2
C25 C -0.4428(10) -0.4036(5) 0.2922(4) 0.1597(9) Uani 1 1 d D . . . .
H25A H -0.373554 -0.391557 0.298772 0.240 Uiso 1 1 calc R U . . .
H25B H -0.461541 -0.407867 0.262172 0.240 Uiso 1 1 calc R U . . .
H25C H -0.462585 -0.437530 0.303852 0.240 Uiso 1 1 calc R U . . .
C37 C -0.9139(10) -0.2346(6) 0.1416(4) 0.1597(9) Uani 1 1 d D . . . .
C38 C -0.9550(10) -0.2525(6) 0.1787(4) 0.1597(9) Uani 1 1 d D . . . .
H38A H -1.003294 -0.285277 0.171199 0.240 Uiso 1 1 calc R U . . .
H38B H -0.984496 -0.225230 0.189744 0.240 Uiso 1 1 calc R U . . .
H38C H -0.904604 -0.258842 0.199633 0.240 Uiso 1 1 calc R U . . .
C39 C -0.8651(10) -0.2760(5) 0.1287(4) 0.1597(9) Uani 1 1 d D . . . .
H39A H -0.908446 -0.310654 0.126949 0.240 Uiso 1 1 calc R U . . .
H39B H -0.808607 -0.275382 0.148921 0.240 Uiso 1 1 calc R U . . .
H39C H -0.845885 -0.269251 0.101538 0.240 Uiso 1 1 calc R U . . .
C40 C -0.9965(10) -0.2313(5) 0.1107(4) 0.1597(9) Uani 1 1 d D . . . .
H40A H -1.036293 -0.266763 0.103140 0.240 Uiso 1 1 calc R U . . .
H40B H -0.974019 -0.216318 0.086085 0.240 Uiso 1 1 calc R U . . .
H40C H -1.033925 -0.208682 0.122567 0.240 Uiso 1 1 calc R U . . .
C49 C -1.0210(11) 0.1040(5) 0.1049(4) 0.1597(9) Uani 1 1 d D . . . .
C50 C -1.0288(10) 0.1564(5) 0.1242(4) 0.1597(9) Uani 1 1 d D . . . .
H50A H -0.972642 0.183395 0.120867 0.240 Uiso 1 1 calc R U . . .
H50B H -1.032596 0.153672 0.153611 0.240 Uiso 1 1 calc R U . . .
H50C H -1.086143 0.166346 0.110508 0.240 Uiso 1 1 calc R U . . .
C51 C -1.0305(10) 0.1040(5) 0.0585(4) 0.1597(9) Uani 1 1 d D . . . .
H51A H -0.978246 0.130500 0.051014 0.240 Uiso 1 1 calc R U . . .
H51B H -1.091398 0.112607 0.047778 0.240 Uiso 1 1 calc R U . . .
H51C H -1.028229 0.069040 0.046685 0.240 Uiso 1 1 calc R U . . .
C52 C -1.1010(10) 0.0610(5) 0.1138(4) 0.1597(9) Uani 1 1 d D . . . .
H52A H -1.096040 0.027185 0.100647 0.240 Uiso 1 1 calc R U . . .
H52B H -1.162083 0.069167 0.102789 0.240 Uiso 1 1 calc R U . . .
H52C H -1.097107 0.058664 0.143701 0.240 Uiso 1 1 calc R U . . .
C64 C -0.6593(12) 0.4463(6) 0.1984(6) 0.1597(9) Uani 1 1 d . . . . .
C65 C -0.6129(10) 0.5009(5) 0.1822(4) 0.1597(9) Uani 1 1 d . . . . .
H65A H -0.562048 0.520586 0.203406 0.240 Uiso 1 1 calc R U . . .
H65B H -0.661645 0.521623 0.176122 0.240 Uiso 1 1 calc R U . . .
H65C H -0.586474 0.494222 0.156993 0.240 Uiso 1 1 calc R U . . .
C66 C -0.6921(10) 0.4581(5) 0.2385(5) 0.1597(9) Uani 1 1 d . . . . .
H66A H -0.636833 0.473750 0.259184 0.240 Uiso 1 1 calc R U . . .
H66B H -0.726568 0.425293 0.247866 0.240 Uiso 1 1 calc R U . . .
H66C H -0.734278 0.482939 0.234565 0.240 Uiso 1 1 calc R U . . .
C67 C -0.7343(10) 0.4206(5) 0.1660(4) 0.1597(9) Uani 1 1 d . . . . .
H67A H -0.706746 0.412164 0.141480 0.240 Uiso 1 1 calc R U . . .
H67B H -0.777789 0.444139 0.159059 0.240 Uiso 1 1 calc R U . . .
H67C H -0.769424 0.387902 0.175325 0.240 Uiso 1 1 calc R U . . .
C76 C -0.1203(12) 0.5688(6) 0.3471(5) 0.1597(9) Uani 1 1 d . . . . .
C77 C -0.1354(10) 0.6092(5) 0.3200(4) 0.1597(9) Uani 1 1 d . . . . .
H77A H -0.114501 0.601704 0.293553 0.240 Uiso 1 1 calc R U . . .
H77B H -0.098832 0.643623 0.332630 0.240 Uiso 1 1 calc R U . . .
H77C H -0.203242 0.609754 0.315242 0.240 Uiso 1 1 calc R U . . .
C78 C -0.1849(11) 0.5728(5) 0.3776(5) 0.1597(9) Uani 1 1 d . . . . .
H78A H -0.250928 0.559493 0.364467 0.240 Uiso 1 1 calc R U . . .
H78B H -0.176295 0.609899 0.387809 0.240 Uiso 1 1 calc R U . . .
H78C H -0.170463 0.551873 0.400759 0.240 Uiso 1 1 calc R U . . .
C79 C -0.0200(10) 0.5823(5) 0.3659(5) 0.1597(9) Uani 1 1 d . . . . .
H79A H 0.013011 0.556096 0.355903 0.240 Uiso 1 1 calc R U . . .
H79B H -0.015630 0.582595 0.396052 0.240 Uiso 1 1 calc R U . . .
H79C H 0.009599 0.617369 0.358442 0.240 Uiso 1 1 calc R U . . .
C91 C 0.3325(11) 0.4196(6) 0.5036(5) 0.1597(9) Uani 1 1 d D . . . .
C92 C 0.355(2) 0.4690(10) 0.4798(9) 0.1597(9) Uani 0.5 1 d D . P E 1
H92A H 0.417108 0.490655 0.491890 0.240 Uiso 0.5 1 calc R U P E 1
H92B H 0.305842 0.489482 0.481388 0.240 Uiso 0.5 1 calc R U P E 1
H92C H 0.356096 0.458362 0.450784 0.240 Uiso 0.5 1 calc R U P E 1
C93 C 0.2644(19) 0.4422(12) 0.5276(9) 0.1597(9) Uani 0.5 1 d D . P E 1
H93A H 0.296500 0.455048 0.555604 0.240 Uiso 0.5 1 calc R U P E 1
H93B H 0.207890 0.414575 0.529102 0.240 Uiso 0.5 1 calc R U P E 1
H93C H 0.245172 0.471554 0.513411 0.240 Uiso 0.5 1 calc R U P E 1
C94 C 0.4223(19) 0.4106(12) 0.5302(9) 0.1597(9) Uani 0.5 1 d D . P E 1
H94A H 0.459167 0.444328 0.544062 0.240 Uiso 0.5 1 calc R U P E 1
H94B H 0.461101 0.395610 0.512619 0.240 Uiso 0.5 1 calc R U P E 1
H94C H 0.404113 0.386031 0.551019 0.240 Uiso 0.5 1 calc R U P E 1
C92A C 0.296(2) 0.4652(12) 0.4989(11) 0.1597(9) Uani 0.5 1 d . . P E 2
H92D H 0.304470 0.477892 0.471719 0.240 Uiso 0.5 1 calc R U P E 2
H92E H 0.227826 0.456857 0.501163 0.240 Uiso 0.5 1 calc R U P E 2
H92F H 0.329420 0.492602 0.520511 0.240 Uiso 0.5 1 calc R U P E 2
C93A C 0.318(2) 0.4029(12) 0.5439(9) 0.1597(9) Uani 0.5 1 d . . P E 2
H93D H 0.340593 0.370404 0.548202 0.240 Uiso 0.5 1 calc R U P E 2
H93E H 0.249599 0.396425 0.545947 0.240 Uiso 0.5 1 calc R U P E 2
H93F H 0.352622 0.430676 0.565049 0.240 Uiso 0.5 1 calc R U P E 2
C94A C 0.443(2) 0.4322(12) 0.5025(10) 0.1597(9) Uani 0.5 1 d . . P E 2
H94D H 0.465926 0.399342 0.503293 0.240 Uiso 0.5 1 calc R U P E 2
H94E H 0.475394 0.456259 0.526514 0.240 Uiso 0.5 1 calc R U P E 2
H94F H 0.455786 0.448876 0.477121 0.240 Uiso 0.5 1 calc R U P E 2
C103 C 0.3878(10) 0.1293(5) 0.5581(5) 0.1597(9) Uani 1 1 d D . . . .
C104 C 0.4615(10) 0.1010(5) 0.5483(4) 0.1597(9) Uani 1 1 d D . . . .
H10K H 0.494555 0.118484 0.526897 0.240 Uiso 1 1 calc R U . . .
H10L H 0.431452 0.064369 0.538288 0.240 Uiso 1 1 calc R U . . .
H10M H 0.507387 0.101366 0.573235 0.240 Uiso 1 1 calc R U . . .
C105 C 0.3387(10) 0.1044(5) 0.5912(4) 0.1597(9) Uani 1 1 d D . . . .
H10N H 0.302648 0.128296 0.602371 0.240 Uiso 1 1 calc R U . . .
H10O H 0.385928 0.097209 0.613316 0.240 Uiso 1 1 calc R U . . .
H10P H 0.295152 0.071163 0.579897 0.240 Uiso 1 1 calc R U . . .
C106 C 0.4441(10) 0.1822(5) 0.5747(4) 0.1597(9) Uani 1 1 d D . . . .
H10Q H 0.405050 0.208477 0.569766 0.240 Uiso 1 1 calc R U . . .
H10R H 0.500311 0.191238 0.560774 0.240 Uiso 1 1 calc R U . . .
H10S H 0.464346 0.181941 0.604400 0.240 Uiso 1 1 calc R U . . .
C129 C 0.5212(11) 1.4263(5) 0.3595(4) 0.1597(9) Uani 1 1 d D . . . .
C130 C 0.5776(10) 1.3958(5) 0.3868(4) 0.1597(9) Uani 1 1 d D . . . .
H13D H 0.547338 1.387892 0.411425 0.240 Uiso 1 1 calc R U . . .
H13E H 0.579883 1.362661 0.371737 0.240 Uiso 1 1 calc R U . . .
H13F H 0.642371 1.416739 0.395162 0.240 Uiso 1 1 calc R U . . .
C131 C 0.5280(10) 1.4804(5) 0.3795(4) 0.1597(9) Uani 1 1 d D . . . .
H13G H 0.490773 1.499777 0.361197 0.240 Uiso 1 1 calc R U . . .
H13H H 0.594693 1.499407 0.384620 0.240 Uiso 1 1 calc R U . . .
H13I H 0.502922 1.477298 0.405776 0.240 Uiso 1 1 calc R U . . .
C132 C 0.5653(10) 1.4391(5) 0.3215(4) 0.1597(9) Uani 1 1 d D . . . .
H13J H 0.518661 1.449281 0.300665 0.240 Uiso 1 1 calc R U . . .
H13K H 0.585088 1.408053 0.310568 0.240 Uiso 1 1 calc R U . . .
H13L H 0.620821 1.468444 0.328440 0.240 Uiso 1 1 calc R U . . .
C144 C 0.5980(11) 1.0880(5) 0.4056(4) 0.1597(9) Uani 1 1 d D . . . .
C145 C 0.6496(10) 1.1388(5) 0.3932(4) 0.1597(9) Uani 1 1 d D . . . .
H14H H 0.640027 1.138550 0.363012 0.240 Uiso 1 1 calc R U . . .
H14I H 0.717707 1.143708 0.403448 0.240 Uiso 1 1 calc R U . . .
H14J H 0.625409 1.167874 0.404942 0.240 Uiso 1 1 calc R U . . .
C146 C 0.6043(10) 1.0895(5) 0.4511(4) 0.1597(9) Uani 1 1 d D . . . .
H14K H 0.568202 1.056055 0.458875 0.240 Uiso 1 1 calc R U . . .
H14L H 0.577821 1.118700 0.460997 0.240 Uiso 1 1 calc R U . . .
H14M H 0.671090 1.094637 0.463660 0.240 Uiso 1 1 calc R U . . .
C147 C 0.6356(10) 1.0424(5) 0.3919(4) 0.1597(9) Uani 1 1 d D . . . .
H14N H 0.620460 1.036036 0.361793 0.240 Uiso 1 1 calc R U . . .
H14O H 0.606379 1.010933 0.404760 0.240 Uiso 1 1 calc R U . . .
H14P H 0.704730 1.049888 0.400119 0.240 Uiso 1 1 calc R U . . .
C156 C 0.2189(12) 0.7608(6) 0.3365(6) 0.1597(9) Uani 1 1 d . . . . .
C157 C 0.1357(10) 0.7230(6) 0.3440(5) 0.1597(9) Uani 1 1 d . . . . .
H15G H 0.078175 0.734003 0.331732 0.240 Uiso 1 1 calc R U . . .
H15H H 0.136077 0.721471 0.373865 0.240 Uiso 1 1 calc R U . . .
H15I H 0.136454 0.688064 0.331599 0.240 Uiso 1 1 calc R U . . .
C158 C 0.3057(10) 0.7672(5) 0.3670(4) 0.1597(9) Uani 1 1 d . . . . .
H15J H 0.354478 0.796300 0.360196 0.240 Uiso 1 1 calc R U . . .
H15K H 0.329268 0.734440 0.366402 0.240 Uiso 1 1 calc R U . . .
H15L H 0.291060 0.774955 0.394623 0.240 Uiso 1 1 calc R U . . .
C159 C 0.2487(10) 0.7468(5) 0.2982(5) 0.1597(9) Uani 1 1 d . . . . .
H15M H 0.312618 0.739649 0.303696 0.240 Uiso 1 1 calc R U . . .
H15N H 0.249550 0.776096 0.280325 0.240 Uiso 1 1 calc R U . . .
H15O H 0.204160 0.715207 0.284374 0.240 Uiso 1 1 calc R U . . .
C171 C -0.3016(9) 0.6349(6) 0.1600(4) 0.1597(9) Uani 1 1 d D . . . .
C172 C -0.2410(10) 0.6283(5) 0.1293(4) 0.1597(9) Uani 1 1 d D . . . .
H17E H -0.180659 0.654341 0.135938 0.240 Uiso 1 1 calc R U . . .
H17F H -0.272835 0.633568 0.101950 0.240 Uiso 1 1 calc R U . . .
H17G H -0.228643 0.592621 0.129240 0.240 Uiso 1 1 calc R U . . .
C173 C -0.2429(10) 0.6247(5) 0.1970(4) 0.1597(9) Uani 1 1 d D . . . .
H17H H -0.190291 0.655374 0.205335 0.240 Uiso 1 1 calc R U . . .
H17I H -0.217203 0.593528 0.191310 0.240 Uiso 1 1 calc R U . . .
H17J H -0.281467 0.618469 0.219276 0.240 Uiso 1 1 calc R U . . .
C174 C -0.3877(10) 0.5945(5) 0.1590(5) 0.1597(9) Uani 1 1 d D . . . .
H17K H -0.409249 0.595258 0.186065 0.240 Uiso 1 1 calc R U . . .
H17L H -0.374650 0.559700 0.152527 0.240 Uiso 1 1 calc R U . . .
H17M H -0.437360 0.601194 0.137857 0.240 Uiso 1 1 calc R U . . .
C183 C -0.7272(9) 0.7799(5) -0.0036(5) 0.1597(9) Uani 1 1 d D . . . .
C184 C -0.6938(10) 0.7973(5) -0.0436(4) 0.1597(9) Uani 1 1 d D . . . .
H18I H -0.739572 0.778554 -0.067034 0.240 Uiso 1 1 calc R U . . .
H18J H -0.631362 0.789268 -0.044998 0.240 Uiso 1 1 calc R U . . .
H18K H -0.689036 0.835458 -0.044556 0.240 Uiso 1 1 calc R U . . .
C185 C -0.7392(10) 0.7203(5) -0.0048(4) 0.1597(9) Uani 1 1 d D . . . .
H18L H -0.785022 0.703883 -0.028992 0.240 Uiso 1 1 calc R U . . .
H18M H -0.762697 0.707538 0.020364 0.240 Uiso 1 1 calc R U . . .
H18N H -0.677792 0.711042 -0.006456 0.240 Uiso 1 1 calc R U . . .
C186 C -0.8246(10) 0.7922(5) -0.0031(4) 0.1597(9) Uani 1 1 d D . . . .
H18O H -0.860777 0.785486 -0.030978 0.240 Uiso 1 1 calc R U . . .
H18P H -0.817213 0.829429 0.006451 0.240 Uiso 1 1 calc R U . . .
H18Q H -0.858637 0.769748 0.015700 0.240 Uiso 1 1 calc R U . . .
C198 C -0.8081(10) 1.1101(5) -0.0407(5) 0.1597(9) Uani 1 1 d D . . . .
C199 C -0.8844(10) 1.0631(5) -0.0353(4) 0.1597(9) Uani 1 1 d D . . . .
H19G H -0.855411 1.033097 -0.028630 0.240 Uiso 1 1 calc R U . . .
H19H H -0.929681 1.053897 -0.060896 0.240 Uiso 1 1 calc R U . . .
H19I H -0.917826 1.071766 -0.012722 0.240 Uiso 1 1 calc R U . . .
C200 C -0.7639(10) 1.0989(5) -0.0782(5) 0.1597(9) Uani 1 1 d D . . . .
H20J H -0.730969 1.069934 -0.073511 0.240 Uiso 1 1 calc R U . . .
H20K H -0.718154 1.130646 -0.083188 0.240 Uiso 1 1 calc R U . . .
H20L H -0.813679 1.088991 -0.102264 0.240 Uiso 1 1 calc R U . . .
C201 C -0.8527(10) 1.1562(5) -0.0505(4) 0.1597(9) Uani 1 1 d D . . . .
H20M H -0.893645 1.161290 -0.029950 0.240 Uiso 1 1 calc R U . . .
H20N H -0.890941 1.149191 -0.078050 0.240 Uiso 1 1 calc R U . . .
H20O H -0.802724 1.188136 -0.049999 0.240 Uiso 1 1 calc R U . . .
C210 C -0.4972(10) 1.4290(6) 0.0522(5) 0.1597(9) Uani 1 1 d D . . . .
C211 C -0.451(2) 1.4301(13) 0.0137(8) 0.1597(9) Uani 0.5 1 d D . P F 1
H21B H -0.472500 1.395967 -0.002399 0.240 Uiso 0.5 1 calc R U P F 1
H21C H -0.381343 1.437166 0.021545 0.240 Uiso 0.5 1 calc R U P F 1
H21D H -0.467660 1.458083 -0.002886 0.240 Uiso 0.5 1 calc R U P F 1
C212 C -0.6024(15) 1.4244(12) 0.0387(10) 0.1597(9) Uani 0.5 1 d D . P F 1
H21E H -0.624663 1.398034 0.015074 0.240 Uiso 0.5 1 calc R U P F 1
H21F H -0.613720 1.458670 0.030660 0.240 Uiso 0.5 1 calc R U P F 1
H21G H -0.637151 1.413436 0.061546 0.240 Uiso 0.5 1 calc R U P F 1
C213 C -0.467(2) 1.4758(10) 0.0839(8) 0.1597(9) Uani 0.5 1 d D . P F 1
H21H H -0.503120 1.469348 0.106995 0.240 Uiso 0.5 1 calc R U P F 1
H21I H -0.398853 1.480793 0.094141 0.240 Uiso 0.5 1 calc R U P F 1
H21J H -0.479228 1.507540 0.071179 0.240 Uiso 0.5 1 calc R U P F 1
C03A C -0.4099(17) 1.4694(10) 0.0623(10) 0.1597(9) Uani 0.5 1 d D . P F 2
H03A H -0.357128 1.456278 0.053012 0.240 Uiso 0.5 1 calc R U P F 2
H03B H -0.396217 1.477938 0.092298 0.240 Uiso 0.5 1 calc R U P F 2
H03C H -0.417494 1.501232 0.048511 0.240 Uiso 0.5 1 calc R U P F 2
C01A C -0.513(2) 1.4105(12) 0.0086(7) 0.1597(9) Uani 0.5 1 d D . P F 2
H01A H -0.469304 1.387571 0.003797 0.240 Uiso 0.5 1 calc R U P F 2
H01B H -0.501537 1.440937 -0.008025 0.240 Uiso 0.5 1 calc R U P F 2
H01C H -0.578799 1.390704 0.000831 0.240 Uiso 0.5 1 calc R U P F 2
C02A C -0.574(2) 1.4521(12) 0.0638(10) 0.1597(9) Uani 0.5 1 d D . P F 2
H02A H -0.634333 1.425983 0.057375 0.240 Uiso 0.5 1 calc R U P F 2
H02B H -0.577967 1.483121 0.048344 0.240 Uiso 0.5 1 calc R U P F 2
H02C H -0.561386 1.462656 0.093486 0.240 Uiso 0.5 1 calc R U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 '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
N5 Ni1 N1 178.8(3) . . ?
N5 Ni1 N7 90.4(3) . . ?
N1 Ni1 N7 89.9(3) . . ?
N5 Ni1 N3 89.6(3) . . ?
N1 Ni1 N3 90.0(3) . . ?
N7 Ni1 N3 177.5(3) . . ?
N21 Ni2 N19 90.9(3) . . ?
N21 Ni2 N23 88.8(3) . . ?
N19 Ni2 N23 178.5(3) . . ?
N21 Ni2 N17 178.0(3) . . ?
N19 Ni2 N17 89.7(3) . . ?
N23 Ni2 N17 90.5(3) . . ?
C84 N1 C1 105.2(7) . . ?
C84 N1 Ni1 128.6(6) . . ?
C1 N1 Ni1 126.1(6) . . ?
C1 N2 C2 120.0(7) . . ?
C2 N3 C29 106.7(7) . . ?
C2 N3 Ni1 127.0(6) . . ?
C29 N3 Ni1 126.2(6) . . ?
C29 N4 C30 120.2(7) . . ?
C30 N5 C56 103.9(7) . . ?
C30 N5 Ni1 128.6(5) . . ?
C56 N5 Ni1 127.4(6) . . ?
C57 N6 C56 119.0(7) . . ?
C57 N7 C83 105.0(7) . . ?
C57 N7 Ni1 127.5(6) . . ?
C83 N7 Ni1 127.4(6) . . ?
C83 N8 C84 121.6(8) . . ?
C86 N9 C85 119.0(8) . . ?
C98 N10 C109 121.4(8) . . ?
C4 N11 C3 116.4(8) . . ?
C16 N12 C28 118.3(8) . . ?
C32 N13 C31 120.2(8) . . ?
C44 N14 C55 116.3(8) . . ?
C59 N15 C58 117.9(8) . . ?
C71 N16 C82 117.6(8) . . ?
C136 N17 C110 106.8(7) . . ?
C136 N17 Ni2 128.0(6) . . ?
C110 N17 Ni2 125.1(6) . . ?
C137 N18 C136 119.7(7) . . ?
C137 N19 C163 105.9(8) . . ?
C137 N19 Ni2 127.7(5) . . ?
C163 N19 Ni2 126.4(7) . . ?
C163 N20 C164 121.5(8) . . ?
C190 N21 C164 105.2(7) . . ?
C190 N21 Ni2 129.6(5) . . ?
C164 N21 Ni2 125.2(6) . . ?
C190 N22 C191 121.2(7) . . ?
C191 N23 C216 105.8(7) . . ?
C191 N23 Ni2 128.0(5) . . ?
C216 N23 Ni2 126.2(6) . . ?
C216 N24 C110 120.5(7) . . ?
C112 N25 C111 116.9(8) . . ?
C124 N26 C135 118.7(7) . . ?
C139 N27 C138 116.3(8) . . ?
C151 N28 C162 117.6(8) . . ?
C166 N29 C165 116.6(7) . . ?
C178 N30 C189 117.2(8) . . ?
C193 N31 C192 117.2(8) . . ?
C205 N32 C215 116.5(7) . . ?
N2 C1 N1 127.9(8) . . ?
N2 C1 C109 123.0(8) . . ?
N1 C1 C109 108.9(8) . . ?
N2 C2 N3 128.9(8) . . ?
N2 C2 C3 119.5(8) . . ?
N3 C2 C3 111.6(7) . . ?
N11 C3 C28 128.3(8) . . ?
N11 C3 C2 123.8(8) . . ?
C28 C3 C2 106.6(8) . . ?
N11 C4 C15 121.7(8) . . ?
N11 C4 C5 116.2(9) . . ?
C15 C4 C5 122.1(9) . . ?
C6 C5 C14 116.9(11) . . ?
C6 C5 C4 121.1(10) . . ?
C14 C5 C4 122.0(11) . . ?
C5 C6 C7 123.0(12) . . ?
C8 C7 C6 121.6(12) . . ?
C7 C8 C13 115.7(10) . . ?
C7 C8 C9 121.3(12) . . ?
C13 C8 C9 122.7(12) . . ?
C8 C13 C14 124.0(11) . . ?
C5 C14 C13 118.6(12) . . ?
C4 C15 C16 106.8(9) . . ?
N12 C16 C17 118.3(9) . . ?
N12 C16 C15 120.3(9) . . ?
C17 C16 C15 121.4(9) . . ?
C27 C17 C18 115.7(10) . . ?
C27 C17 C16 120.8(10) . . ?
C18 C17 C16 123.5(11) . . ?
C19 C18 C17 121.5(11) . . ?
C20 C19 C18 120.2(11) . . ?
C19 C20 C26 118.1(11) . . ?
C19 C20 C21 118.9(12) . . ?
C26 C20 C21 122.7(13) . . ?
C214 C22 C209 122.3(11) . . ?
C27 C26 C20 122.7(12) . . ?
C26 C27 C17 121.5(10) . . ?
N12 C28 C3 132.2(8) . . ?
N12 C28 C29 122.1(8) . . ?
C3 C28 C29 105.6(8) . . ?
N4 C29 N3 128.3(8) . . ?
N4 C29 C28 121.9(8) . . ?
N3 C29 C28 109.4(8) . . ?
N4 C30 N5 126.7(8) . . ?
N4 C30 C31 121.5(8) . . ?
N5 C30 C31 111.8(7) . . ?
N13 C31 C55 128.7(9) . . ?
N13 C31 C30 123.4(8) . . ?
C55 C31 C30 107.8(8) . . ?
N13 C32 C33 120.0(9) . . ?
N13 C32 C43 119.5(8) . . ?
C33 C32 C43 120.5(9) . . ?
C34 C33 C42 116.5(12) . . ?
C34 C33 C32 119.5(11) . . ?
C42 C33 C32 123.7(12) . . ?
C33 C34 C35 120.2(12) . . ?
C36 C35 C34 125.1(11) . . ?
C41 C36 C35 114.4(12) . . ?
C41 C36 C37 120.1(12) . . ?
C35 C36 C37 125.1(12) . . ?
C36 C41 C42 123.2(12) . . ?
C33 C42 C41 119.9(11) . . ?
C44 C43 C32 102.8(8) . . ?
N14 C44 C45 118.6(10) . . ?
N14 C44 C43 122.3(8) . . ?
C45 C44 C43 119.0(9) . . ?
C54 C45 C46 117.2(10) . . ?
C54 C45 C44 122.0(10) . . ?
C46 C45 C44 120.7(11) . . ?
C45 C46 C47 118.0(11) . . ?
C48 C47 C46 125.5(11) . . ?
C47 C48 C53 113.4(10) . . ?
C47 C48 C49 122.7(12) . . ?
C53 C48 C49 123.8(12) . . ?
C54 C53 C48 120.8(12) . . ?
C45 C54 C53 124.9(11) . . ?
N14 C55 C31 131.1(9) . . ?
N14 C55 C56 124.1(8) . . ?
C31 C55 C56 104.1(8) . . ?
N6 C56 N5 128.2(8) . . ?
N6 C56 C55 119.4(8) . . ?
N5 C56 C55 112.4(8) . . ?
N6 C57 N7 127.3(8) . . ?
N6 C57 C58 122.2(8) . . ?
N7 C57 C58 110.5(8) . . ?
C82 C58 N15 130.8(8) . . ?
C82 C58 C57 106.3(7) . . ?
N15 C58 C57 122.4(8) . . ?
N15 C59 C60 119.9(9) . . ?
N15 C59 C70 118.7(7) . . ?
C60 C59 C70 121.3(9) . . ?
C61 C60 C69 118.7(9) . . ?
C61 C60 C59 120.1(9) . . ?
C69 C60 C59 121.2(10) . . ?
C62 C61 C60 121.8(11) . . ?
C63 C62 C61 122.3(11) . . ?
C62 C63 C68 117.0(9) . . ?
C62 C63 C64 121.3(12) . . ?
C68 C63 C64 121.6(11) . . ?
C63 C68 C69 122.3(10) . . ?
C60 C69 C68 117.7(11) . . ?
C71 C70 C59 107.9(8) . . ?
N16 C71 C72 118.6(9) . . ?
N16 C71 C70 119.5(8) . . ?
C72 C71 C70 121.8(8) . . ?
C73 C72 C81 116.3(9) . . ?
C73 C72 C71 124.8(10) . . ?
C81 C72 C71 118.9(9) . . ?
C72 C73 C74 120.5(10) . . ?
C75 C74 C73 123.8(11) . . ?
C74 C75 C80 117.2(10) . . ?
C74 C75 C76 121.0(12) . . ?
C80 C75 C76 121.9(13) . . ?
C75 C80 C81 120.4(11) . . ?
C72 C81 C80 121.7(10) . . ?
C58 C82 N16 130.3(8) . . ?
C58 C82 C83 107.5(8) . . ?
N16 C82 C83 121.7(8) . . ?
N8 C83 N7 126.9(8) . . ?
N8 C83 C82 122.3(8) . . ?
N7 C83 C82 110.6(8) . . ?
N8 C84 N1 125.4(8) . . ?
N8 C84 C85 121.4(8) . . ?
N1 C84 C85 113.1(8) . . ?
N9 C85 C109 130.2(8) . . ?
N9 C85 C84 125.0(8) . . ?
C109 C85 C84 104.1(8) . . ?
N9 C86 C87 116.5(9) . . ?
N9 C86 C97 120.1(8) . . ?
C87 C86 C97 122.8(9) . . ?
C88 C87 C96 117.5(10) . . ?
C88 C87 C86 121.3(10) . . ?
C96 C87 C86 121.1(10) . . ?
C87 C88 C89 121.1(12) . . ?
C90 C89 C88 122.4(12) . . ?
C89 C90 C95 115.4(11) . . ?
C89 C90 C91 121.8(15) . . ?
C95 C90 C91 122.8(14) . . ?
C90 C95 C96 123.9(12) . . ?
C95 C96 C87 119.4(11) . . ?
C86 C97 C98 108.2(8) . . ?
N10 C98 C99 120.5(9) . . ?
N10 C98 C97 115.9(8) . . ?
C99 C98 C97 123.5(9) . . ?
C108 C99 C100 115.9(10) . . ?
C108 C99 C98 122.0(11) . . ?
C100 C99 C98 122.0(12) . . ?
C101 C100 C99 121.1(11) . . ?
C100 C101 C102 120.6(11) . . ?
C107 C102 C101 116.5(11) . . ?
C107 C102 C103 121.8(13) . . ?
C101 C102 C103 121.5(12) . . ?
C102 C107 C108 122.6(12) . . ?
C99 C108 C107 123.2(12) . . ?
N10 C109 C85 126.7(8) . . ?
N10 C109 C1 123.7(8) . . ?
C85 C109 C1 108.5(8) . . ?
N24 C110 N17 129.4(8) . . ?
N24 C110 C111 122.7(8) . . ?
N17 C110 C111 107.8(8) . . ?
C135 C111 N25 131.0(8) . . ?
C135 C111 C110 107.2(8) . . ?
N25 C111 C110 121.2(8) . . ?
N25 C112 C123 121.7(8) . . ?
N25 C112 C113 116.2(9) . . ?
C123 C112 C113 122.0(9) . . ?
C114 C113 C122 119.1(9) . . ?
C114 C113 C112 119.9(9) . . ?
C122 C113 C112 121.0(10) . . ?
C113 C114 C115 120.6(10) . . ?
C116 C115 C114 121.5(11) . . ?
C115 C116 C121 119.6(10) . . ?
C115 C116 C117 121.5(12) . . ?
C121 C116 C117 118.9(11) . . ?
C18A C117 C19A 108.5(16) . . ?
C18A C117 C20A 112.8(17) . . ?
C19A C117 C20A 103.3(17) . . ?
C18A C117 C116 107.3(12) . . ?
C19A C117 C116 114.1(13) . . ?
C20A C117 C116 110.9(12) . . ?
C116 C117 C119 108.9(11) . . ?
C116 C117 C118 111.2(12) . . ?
C119 C117 C118 107.9(16) . . ?
C116 C117 C120 108.9(12) . . ?
C119 C117 C120 106.7(16) . . ?
C118 C117 C120 113.1(16) . . ?
C116 C121 C122 117.7(10) . . ?
C113 C122 C121 121.3(11) . . ?
C112 C123 C124 107.9(8) . . ?
N26 C124 C125 119.5(9) . . ?
N26 C124 C123 120.1(8) . . ?
C125 C124 C123 120.3(8) . . ?
C134 C125 C126 117.4(9) . . ?
C134 C125 C124 119.4(10) . . ?
C126 C125 C124 123.0(10) . . ?
C125 C126 C127 119.5(11) . . ?
C128 C127 C126 121.4(10) . . ?
C127 C128 C133 118.3(10) . . ?
C127 C128 C129 119.8(11) . . ?
C133 C128 C129 121.7(11) . . ?
C134 C133 C128 119.8(11) . . ?
C133 C134 C125 123.1(11) . . ?
C111 C135 N26 129.9(8) . . ?
C111 C135 C136 106.7(8) . . ?
N26 C135 C136 122.8(8) . . ?
N18 C136 N17 126.9(8) . . ?
N18 C136 C135 121.6(8) . . ?
N17 C136 C135 111.3(7) . . ?
N18 C137 N19 127.9(7) . . ?
N18 C137 C138 120.5(8) . . ?
N19 C137 C138 111.6(8) . . ?
C162 C138 N27 130.1(9) . . ?
C162 C138 C137 105.7(9) . . ?
N27 C138 C137 123.6(9) . . ?
N27 C139 C140 117.5(11) . . ?
N27 C139 C150 121.5(9) . . ?
C140 C139 C150 121.0(10) . . ?
C141 C140 C149 116.3(11) . . ?
C141 C140 C139 124.4(12) . . ?
C149 C140 C139 119.2(12) . . ?
C140 C141 C142 125.2(13) . . ?
C143 C142 C141 120.0(13) . . ?
C148 C143 C142 114.8(12) . . ?
C148 C143 C144 123.3(12) . . ?
C142 C143 C144 121.5(13) . . ?
C143 C148 C149 123.8(13) . . ?
C140 C149 C148 119.4(13) . . ?
C139 C150 C151 101.8(9) . . ?
N28 C151 C152 120.5(9) . . ?
N28 C151 C150 123.1(8) . . ?
C152 C151 C150 116.3(10) . . ?
C153 C152 C161 118.1(10) . . ?
C153 C152 C151 126.0(10) . . ?
C161 C152 C151 115.7(9) . . ?
C152 C153 C154 120.1(11) . . ?
C155 C154 C153 123.9(11) . . ?
C160 C155 C154 114.1(11) . . ?
C160 C155 C156 124.0(12) . . ?
C154 C155 C156 121.7(12) . . ?
C155 C160 C161 126.9(11) . . ?
C152 C161 C160 116.4(9) . . ?
C138 C162 N28 130.0(10) . . ?
C138 C162 C163 108.8(9) . . ?
N28 C162 C163 121.0(10) . . ?
N20 C163 N19 126.9(9) . . ?
N20 C163 C162 125.1(10) . . ?
N19 C163 C162 108.0(10) . . ?
N20 C164 N21 129.0(8) . . ?
N20 C164 C165 121.0(7) . . ?
N21 C164 C165 109.8(8) . . ?
N29 C165 C189 131.0(7) . . ?
N29 C165 C164 122.9(7) . . ?
C189 C165 C164 105.3(7) . . ?
N29 C166 C167 119.0(8) . . ?
N29 C166 C177 120.5(7) . . ?
C167 C166 C177 120.5(8) . . ?
C168 C167 C176 118.6(9) . . ?
C168 C167 C166 118.5(9) . . ?
C176 C167 C166 122.8(10) . . ?
C169 C168 C167 121.1(10) . . ?
C168 C169 C170 121.8(11) . . ?
C175 C170 C169 117.5(10) . . ?
C175 C170 C171 118.0(12) . . ?
C169 C170 C171 124.5(13) . . ?
C170 C175 C176 121.5(11) . . ?
C167 C176 C175 119.4(11) . . ?
C178 C177 C166 106.4(9) . . ?
N30 C178 C179 117.3(9) . . ?
N30 C178 C177 119.2(9) . . ?
C179 C178 C177 123.5(9) . . ?
C180 C179 C188 113.9(10) . . ?
C180 C179 C178 124.7(10) . . ?
C188 C179 C178 121.4(10) . . ?
C179 C180 C181 123.2(11) . . ?
C182 C181 C180 121.9(12) . . ?
C187 C182 C181 114.4(11) . . ?
C187 C182 C183 124.1(13) . . ?
C181 C182 C183 121.4(12) . . ?
C182 C187 C188 122.1(12) . . ?
C179 C188 C187 124.4(12) . . ?
N30 C189 C165 129.1(7) . . ?
N30 C189 C190 123.7(7) . . ?
C165 C189 C190 106.3(8) . . ?
N22 C190 N21 125.6(7) . . ?
N22 C190 C189 121.0(8) . . ?
N21 C190 C189 113.4(7) . . ?
N22 C191 N23 126.8(8) . . ?
N22 C191 C192 120.5(8) . . ?
N23 C191 C192 112.8(7) . . ?
N31 C192 C215 132.0(8) . . ?
N31 C192 C191 123.9(8) . . ?
C215 C192 C191 103.4(8) . . ?
N31 C193 C194 116.9(9) . . ?
N31 C193 C204 118.7(8) . . ?
C194 C193 C204 124.3(9) . . ?
C195 C194 C203 116.3(11) . . ?
C195 C194 C193 121.8(10) . . ?
C203 C194 C193 121.9(11) . . ?
C196 C195 C194 121.6(12) . . ?
C195 C196 C197 123.0(13) . . ?
C202 C197 C196 115.0(11) . . ?
C202 C197 C198 122.3(13) . . ?
C196 C197 C198 122.6(13) . . ?
C197 C202 C203 123.5(13) . . ?
C194 C203 C202 120.4(12) . . ?
C193 C204 C205 108.0(8) . . ?
N32 C205 C204 120.8(7) . . ?
N32 C205 C206 117.3(8) . . ?
C204 C205 C206 121.8(8) . . ?
C207 C206 C214 118.0(9) . . ?
C207 C206 C205 123.0(10) . . ?
C214 C206 C205 118.9(9) . . ?
C206 C207 C208 121.3(10) . . ?
C209 C208 C207 121.4(10) . . ?
C208 C209 C22 117.7(9) . . ?
C208 C209 C210 123.6(12) . . ?
C22 C209 C210 118.8(12) . . ?
C22 C214 C206 119.1(10) . . ?
C192 C215 N32 128.0(8) . . ?
C192 C215 C216 109.1(8) . . ?
N32 C215 C216 122.1(8) . . ?
N24 C216 N23 128.2(7) . . ?
N24 C216 C215 122.9(8) . . ?
N23 C216 C215 108.9(7) . . ?
C12 C9 C11 107.3(12) . . ?
C12 C9 C10 95.7(15) . . ?
C11 C9 C10 117.1(18) . . ?
C12 C9 C8 111.4(12) . . ?
C11 C9 C8 112.2(12) . . ?
C10 C9 C8 111.8(18) . . ?
C12 C9 C10A 119.9(17) . . ?
C11 C9 C10A 100.0(16) . . ?
C8 C9 C10A 105.6(17) . . ?
C24 C21 C23 134.9(17) . . ?
C23A C21 C25 132.7(18) . . ?
C24 C21 C25 97.9(12) . . ?
C23 C21 C25 104.0(14) . . ?
C23A C21 C20 115.4(16) . . ?
C24 C21 C20 102.3(11) . . ?
C23 C21 C20 106.0(15) . . ?
C25 C21 C20 110.5(13) . . ?
C40 C37 C38 105.0(12) . . ?
C40 C37 C39 112.0(12) . . ?
C38 C37 C39 106.0(12) . . ?
C40 C37 C36 113.6(11) . . ?
C38 C37 C36 110.2(12) . . ?
C39 C37 C36 109.7(12) . . ?
C50 C49 C52 110.1(12) . . ?
C50 C49 C51 111.1(12) . . ?
C52 C49 C51 106.1(12) . . ?
C50 C49 C48 111.0(11) . . ?
C52 C49 C48 107.6(11) . . ?
C51 C49 C48 110.8(11) . . ?
C67 C64 C66 114.5(15) . . ?
C67 C64 C63 108.9(13) . . ?
C66 C64 C63 109.1(13) . . ?
C67 C64 C65 105.9(13) . . ?
C66 C64 C65 107.7(13) . . ?
C63 C64 C65 110.7(13) . . ?
C77 C76 C79 107.2(14) . . ?
C77 C76 C78 103.3(14) . . ?
C79 C76 C78 112.2(14) . . ?
C77 C76 C75 117.2(14) . . ?
C79 C76 C75 109.7(13) . . ?
C78 C76 C75 107.1(13) . . ?
C92A C91 C93A 107(2) . . ?
C92A C91 C90 112.2(19) . . ?
C93A C91 C90 108.0(18) . . ?
C90 C91 C94 115.9(17) . . ?
C90 C91 C93 112.8(17) . . ?
C94 C91 C93 115(2) . . ?
C90 C91 C92 106.4(17) . . ?
C94 C91 C92 111(2) . . ?
C93 C91 C92 93.0(18) . . ?
C92A C91 C94A 111(2) . . ?
C93A C91 C94A 107.7(19) . . ?
C90 C91 C94A 111.1(18) . . ?
C104 C103 C106 103.0(12) . . ?
C104 C103 C105 110.4(13) . . ?
C106 C103 C105 108.3(13) . . ?
C104 C103 C102 106.6(11) . . ?
C106 C103 C102 110.0(12) . . ?
C105 C103 C102 117.6(12) . . ?
C130 C129 C132 111.1(13) . . ?
C130 C129 C131 110.7(12) . . ?
C132 C129 C131 101.5(12) . . ?
C130 C129 C128 110.2(11) . . ?
C132 C129 C128 109.1(11) . . ?
C131 C129 C128 114.0(12) . . ?
C145 C144 C146 110.3(12) . . ?
C145 C144 C147 112.9(12) . . ?
C146 C144 C147 107.7(12) . . ?
C145 C144 C143 110.8(11) . . ?
C146 C144 C143 106.7(12) . . ?
C147 C144 C143 108.2(12) . . ?
C159 C156 C157 111.4(15) . . ?
C159 C156 C158 103.8(15) . . ?
C157 C156 C158 117.2(15) . . ?
C159 C156 C155 106.7(13) . . ?
C157 C156 C155 105.6(13) . . ?
C158 C156 C155 111.9(13) . . ?
C172 C171 C174 117.2(14) . . ?
C172 C171 C173 100.3(12) . . ?
C174 C171 C173 102.1(12) . . ?
C172 C171 C170 109.8(12) . . ?
C174 C171 C170 116.8(12) . . ?
C173 C171 C170 108.5(12) . . ?
C182 C183 C184 110.4(12) . . ?
C182 C183 C186 110.7(12) . . ?
C184 C183 C186 107.6(12) . . ?
C182 C183 C185 113.0(11) . . ?
C184 C183 C185 107.3(12) . . ?
C186 C183 C185 107.7(11) . . ?
C201 C198 C199 109.3(12) . . ?
C201 C198 C200 105.0(12) . . ?
C199 C198 C200 109.5(12) . . ?
C201 C198 C197 112.0(11) . . ?
C199 C198 C197 110.1(11) . . ?
C200 C198 C197 110.9(12) . . ?
C03A C210 C02A 107(2) . . ?
C03A C210 C01A 111(2) . . ?
C02A C210 C01A 112(2) . . ?
C213 C210 C211 119(2) . . ?
C213 C210 C212 105.4(19) . . ?
C211 C210 C212 107(2) . . ?
C03A C210 C209 108.1(16) . . ?
C02A C210 C209 113.3(18) . . ?
C01A C210 C209 105.2(16) . . ?
C213 C210 C209 106.0(16) . . ?
C211 C210 C209 110.6(17) . . ?
C212 C210 C209 108.3(16) . . ?
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
Ni1 N5 1.858(7) . ?
Ni1 N1 1.876(7) . ?
Ni1 N7 1.880(7) . ?
Ni1 N3 1.888(7) . ?
Ni2 N21 1.878(7) . ?
Ni2 N19 1.881(6) . ?
Ni2 N23 1.889(7) . ?
Ni2 N17 1.890(7) . ?
N1 C84 1.381(10) . ?
N1 C1 1.406(9) . ?
N2 C1 1.302(10) . ?
N2 C2 1.305(10) . ?
N3 C2 1.355(9) . ?
N3 C29 1.383(10) . ?
N4 C29 1.303(9) . ?
N4 C30 1.316(9) . ?
N5 C30 1.377(10) . ?
N5 C56 1.378(10) . ?
N6 C57 1.332(10) . ?
N6 C56 1.340(10) . ?
N7 C57 1.377(9) . ?
N7 C83 1.392(10) . ?
N8 C83 1.311(10) . ?
N8 C84 1.342(10) . ?
N9 C86 1.287(10) . ?
N9 C85 1.352(10) . ?
N10 C98 1.303(10) . ?
N10 C109 1.372(10) . ?
N11 C4 1.314(10) . ?
N11 C3 1.373(10) . ?
N12 C16 1.286(10) . ?
N12 C28 1.360(10) . ?
N13 C32 1.283(10) . ?
N13 C31 1.365(10) . ?
N14 C44 1.275(10) . ?
N14 C55 1.364(10) . ?
N15 C59 1.310(10) . ?
N15 C58 1.355(10) . ?
N16 C71 1.298(10) . ?
N16 C82 1.379(10) . ?
N17 C136 1.350(10) . ?
N17 C110 1.390(9) . ?
N18 C137 1.334(9) . ?
N18 C136 1.347(10) . ?
N19 C137 1.349(10) . ?
N19 C163 1.423(11) . ?
N20 C163 1.280(12) . ?
N20 C164 1.299(9) . ?
N21 C190 1.346(9) . ?
N21 C164 1.399(9) . ?
N22 C190 1.327(9) . ?
N22 C191 1.335(9) . ?
N23 C191 1.346(9) . ?
N23 C216 1.396(9) . ?
N24 C216 1.285(9) . ?
N24 C110 1.296(9) . ?
N25 C112 1.295(10) . ?
N25 C111 1.381(10) . ?
N26 C124 1.305(10) . ?
N26 C135 1.362(10) . ?
N27 C139 1.329(12) . ?
N27 C138 1.370(11) . ?
N28 C151 1.276(12) . ?
N28 C162 1.364(11) . ?
N29 C166 1.274(10) . ?
N29 C165 1.371(9) . ?
N30 C178 1.299(11) . ?
N30 C189 1.377(10) . ?
N31 C193 1.319(10) . ?
N31 C192 1.338(10) . ?
N32 C205 1.311(10) . ?
N32 C215 1.391(9) . ?
C1 C109 1.451(11) . ?
C2 C3 1.447(11) . ?
C3 C28 1.384(11) . ?
C4 C15 1.486(13) . ?
C4 C5 1.508(13) . ?
C5 C6 1.339(13) . ?
C5 C14 1.377(13) . ?
C6 C7 1.393(14) . ?
C7 C8 1.333(14) . ?
C8 C13 1.357(15) . ?
C8 C9 1.542(17) . ?
C13 C14 1.398(15) . ?
C15 C16 1.526(12) . ?
C16 C17 1.478(12) . ?
C17 C27 1.370(13) . ?
C17 C18 1.416(13) . ?
C18 C19 1.375(14) . ?
C19 C20 1.352(15) . ?
C20 C26 1.372(15) . ?
C20 C21 1.610(18) . ?
C22 C214 1.382(12) . ?
C22 C209 1.390(14) . ?
C26 C27 1.339(14) . ?
C28 C29 1.485(11) . ?
C30 C31 1.431(11) . ?
C31 C55 1.375(11) . ?
C32 C33 1.464(14) . ?
C32 C43 1.600(13) . ?
C33 C34 1.291(14) . ?
C33 C42 1.371(14) . ?
C34 C35 1.424(14) . ?
C35 C36 1.306(13) . ?
C36 C41 1.291(15) . ?
C36 C37 1.516(17) . ?
C41 C42 1.436(14) . ?
C43 C44 1.567(12) . ?
C44 C45 1.493(13) . ?
C45 C54 1.344(12) . ?
C45 C46 1.378(13) . ?
C46 C47 1.393(14) . ?
C47 C48 1.391(14) . ?
C48 C53 1.392(14) . ?
C48 C49 1.533(17) . ?
C53 C54 1.364(14) . ?
C55 C56 1.466(11) . ?
C57 C58 1.465(11) . ?
C58 C82 1.351(11) . ?
C59 C60 1.482(12) . ?
C59 C70 1.526(12) . ?
C60 C61 1.370(13) . ?
C60 C69 1.375(12) . ?
C61 C62 1.363(12) . ?
C62 C63 1.327(13) . ?
C63 C68 1.387(13) . ?
C63 C64 1.580(17) . ?
C68 C69 1.415(13) . ?
C70 C71 1.486(11) . ?
C71 C72 1.471(12) . ?
C72 C73 1.343(12) . ?
C72 C81 1.363(12) . ?
C73 C74 1.405(13) . ?
C74 C75 1.307(13) . ?
C75 C80 1.343(14) . ?
C75 C76 1.556(17) . ?
C80 C81 1.419(13) . ?
C82 C83 1.439(11) . ?
C84 C85 1.438(11) . ?
C85 C109 1.404(11) . ?
C86 C87 1.483(12) . ?
C86 C97 1.484(11) . ?
C87 C88 1.344(13) . ?
C87 C96 1.391(12) . ?
C88 C89 1.388(14) . ?
C89 C90 1.359(16) . ?
C90 C95 1.362(16) . ?
C90 C91 1.498(18) . ?
C95 C96 1.369(14) . ?
C97 C98 1.542(12) . ?
C98 C99 1.418(12) . ?
C99 C108 1.343(13) . ?
C99 C100 1.393(13) . ?
C100 C101 1.384(13) . ?
C101 C102 1.387(14) . ?
C102 C107 1.349(14) . ?
C102 C103 1.535(17) . ?
C107 C108 1.348(14) . ?
C110 C111 1.480(11) . ?
C111 C135 1.349(11) . ?
C112 C123 1.489(12) . ?
C112 C113 1.510(12) . ?
C113 C114 1.336(12) . ?
C113 C122 1.378(12) . ?
C114 C115 1.399(12) . ?
C115 C116 1.358(14) . ?
C116 C121 1.380(13) . ?
C116 C117 1.537(13) . ?
C117 C18A 1.496(16) . ?
C117 C19A 1.496(15) . ?
C117 C20A 1.496(16) . ?
C117 C119 1.574(16) . ?
C117 C118 1.574(16) . ?
C117 C120 1.574(16) . ?
C121 C122 1.429(13) . ?
C123 C124 1.533(12) . ?
C124 C125 1.475(12) . ?
C125 C134 1.360(12) . ?
C125 C126 1.367(13) . ?
C126 C127 1.400(14) . ?
C127 C128 1.355(13) . ?
C128 C133 1.373(14) . ?
C128 C129 1.577(18) . ?
C133 C134 1.358(13) . ?
C135 C136 1.441(11) . ?
C137 C138 1.446(11) . ?
C138 C162 1.361(13) . ?
C139 C140 1.470(13) . ?
C139 C150 1.580(14) . ?
C140 C141 1.272(14) . ?
C140 C149 1.388(14) . ?
C141 C142 1.432(15) . ?
C142 C143 1.367(16) . ?
C143 C148 1.342(15) . ?
C143 C144 1.563(18) . ?
C148 C149 1.423(15) . ?
C150 C151 1.597(14) . ?
C151 C152 1.482(12) . ?
C152 C153 1.331(12) . ?
C152 C161 1.3693(10) . ?
C153 C154 1.399(13) . ?
C154 C155 1.306(14) . ?
C155 C160 1.305(13) . ?
C155 C156 1.590(17) . ?
C160 C161 1.398(12) . ?
C162 C163 1.432(14) . ?
C164 C165 1.480(11) . ?
C165 C189 1.389(10) . ?
C166 C167 1.506(11) . ?
C166 C177 1.521(12) . ?
C167 C168 1.367(13) . ?
C167 C176 1.370(12) . ?
C168 C169 1.355(13) . ?
C169 C170 1.375(15) . ?
C170 C175 1.354(14) . ?
C170 C171 1.526(17) . ?
C175 C176 1.403(13) . ?
C177 C178 1.494(12) . ?
C178 C179 1.468(13) . ?
C179 C180 1.320(12) . ?
C179 C188 1.331(14) . ?
C180 C181 1.406(13) . ?
C181 C182 1.360(15) . ?
C182 C187 1.328(15) . ?
C182 C183 1.512(17) . ?
C187 C188 1.390(14) . ?
C189 C190 1.430(10) . ?
C191 C192 1.465(11) . ?
C192 C215 1.376(11) . ?
C193 C194 1.483(12) . ?
C193 C204 1.483(11) . ?
C194 C195 1.355(13) . ?
C194 C203 1.363(13) . ?
C195 C196 1.344(14) . ?
C196 C197 1.358(15) . ?
C197 C202 1.333(15) . ?
C197 C198 1.561(18) . ?
C202 C203 1.368(14) . ?
C204 C205 1.494(12) . ?
C205 C206 1.497(12) . ?
C206 C207 1.358(12) . ?
C206 C214 1.406(13) . ?
C207 C208 1.404(12) . ?
C208 C209 1.338(14) . ?
C209 C210 1.564(17) . ?
C215 C216 1.440(10) . ?
C9 C12 1.514(10) . ?
C9 C11 1.514(10) . ?
C9 C10 1.514(11) . ?
C9 C10A 1.56(3) . ?
C21 C23A 1.43(3) . ?
C21 C24 1.526(11) . ?
C21 C23 1.526(11) . ?
C21 C25 1.527(11) . ?
C37 C40 1.480(9) . ?
C37 C38 1.480(9) . ?
C37 C39 1.480(9) . ?
C49 C50 1.505(9) . ?
C49 C52 1.506(9) . ?
C49 C51 1.507(9) . ?
C64 C67 1.441(17) . ?
C64 C66 1.496(18) . ?
C64 C65 1.588(18) . ?
C76 C77 1.441(17) . ?
C76 C79 1.465(17) . ?
C76 C78 1.476(18) . ?
C91 C92A 1.40(3) . ?
C91 C93A 1.44(3) . ?
C91 C94 1.535(17) . ?
C91 C93 1.535(17) . ?
C91 C92 1.535(17) . ?
C91 C94A 1.57(3) . ?
C103 C104 1.480(9) . ?
C103 C106 1.481(9) . ?
C103 C105 1.481(9) . ?
C129 C130 1.496(9) . ?
C129 C132 1.498(9) . ?
C129 C131 1.498(9) . ?
C144 C145 1.480(8) . ?
C144 C146 1.480(8) . ?
C144 C147 1.481(8) . ?
C156 C159 1.437(18) . ?
C156 C157 1.448(18) . ?
C156 C158 1.473(17) . ?
C171 C172 1.451(9) . ?
C171 C174 1.451(9) . ?
C171 C173 1.452(9) . ?
C183 C184 1.517(9) . ?
C183 C186 1.517(9) . ?
C183 C185 1.517(9) . ?
C198 C201 1.503(9) . ?
C198 C199 1.504(9) . ?
C198 C200 1.504(9) . ?
C210 C03A 1.456(18) . ?
C210 C02A 1.456(18) . ?
C210 C01A 1.457(18) . ?
C210 C213 1.510(18) . ?
C210 C211 1.511(18) . ?
C210 C212 1.511(18) . ?
