 
data_shelx
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C56 H58 N6, C4 H8 O'
_chemical_formula_sum
 'C60 H66 N6 O' 
_chemical_formula_weight          887.18

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.5452(7)
_cell_length_b                    13.9827(6)
_cell_length_c                    14.4207(11)
_cell_angle_alpha                 92.950(5)
_cell_angle_beta                  113.741(6)
_cell_angle_gamma                 93.357(4)
_cell_volume                      2487.4(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     12164
_cell_measurement_theta_min       3.15
_cell_measurement_theta_max       75.6
 
_exptl_crystal_description        lath
_exptl_crystal_colour             orange
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.185          
_exptl_crystal_F_000              952
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.190
_exptl_crystal_size_mid           0.090
_exptl_crystal_size_min           0.045
_exptl_absorpt_coefficient_mu     0.545
_shelx_estimated_absorpt_T_min    0.904
_shelx_estimated_absorpt_T_max    0.976
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.665
_exptl_absorpt_correction_T_max   1.00
_exptl_absorpt_process_details    
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_source                    'micro-focus sealed tube'
_diffrn_measurement_device_type   'Agilent SuperNova with an Atlas S2 CCD'
_diffrn_measurement_method        ω-scans
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             24448
_diffrn_reflns_av_unetI/netI      0.0376
_diffrn_reflns_av_R_equivalents   0.0333
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          3.177
_diffrn_reflns_theta_max          75.610
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.978
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.978
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.978
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              10107
_reflns_number_gt                 8801
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_publ_section_references
;
CrysAlisPro V 1.171.40.39a (2019).  Rigaku Oxford Diffraction.  Tokyo, Japan. 

Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. SHELXT.  An Integrated Space Group 
and Crystal Structure Determination Program.  

Farrugia, L. J. (1999). J. Appl. Cryst., 32, 837-838.  An Integrated System 
of Windows Programs for the Solution, Refinement and Analysis of 
Single Crystal X-ray Diffraction Data.


Sheldrick, G. M.  (2015).  SHELXL-2016/6.  Acta Cryst., C71, 9-18.

Spek, A. L. (2009) PLATON, A Multipurpose Crystallographic Tool, Utrecht 
University, Utrecht, The Netherlands.  Acta Cryst. D65, 148-155. 
;

# ORCID 0000-0002-5260-9913


_computing_data_collection  'CrysAlisPro V 1.171.40.39a, Rigaku Oxford Diffraction'
_computing_cell_refinement  'CrysAlisPro V 1.171.40.39a, Rigaku Oxford Diffraction'
_computing_data_reduction   'CrysAlisPro V 1.171.40.39a, Rigaku Oxford Diffraction'

_computing_structure_solution     
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_computing_structure_refinement   'Shelxl-2016/6, Sheldrick, G. M.'
_computing_molecular_graphics     'XP SHELXTL/PC, Siemens Analytical' 
_computing_publication_material   'Shelxl-2016/6, Sheldrick, G. M.' 


 

 

_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0829P)²+0.9258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          10107
_refine_ls_number_parameters      620
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0603
_refine_ls_R_factor_gt            0.0536
_refine_ls_wR_factor_ref          0.1479
_refine_ls_wR_factor_gt           0.1406
_refine_ls_goodness_of_fit_ref    1.047
_refine_ls_restrained_S_all       1.047
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
C1 C 0.32864(12) 0.32164(10) 0.91386(11) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.25307(11) 0.27155(10) 0.94095(11) 0.0176(3) Uani 1 1 d . . . . .
C3 C 0.25667(12) 0.17255(10) 0.91895(11) 0.0181(3) Uani 1 1 d . . . . .
C4 C 0.33639(12) 0.16464(10) 0.87946(11) 0.0171(3) Uani 1 1 d . . . . .
C5 C 0.37884(11) 0.08248(10) 0.84824(10) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.47602(12) 0.08623(10) 0.83713(11) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.52571(12) 0.01058(11) 0.80116(11) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.62396(13) 0.05159(11) 0.81004(13) 0.0234(3) Uani 1 1 d . . . . .
C9 C 0.62973(12) 0.15139(10) 0.84619(11) 0.0188(3) Uani 1 1 d . . . . .
C10 C 0.72422(12) 0.22244(10) 0.86800(11) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.82425(13) 0.20423(11) 0.94311(12) 0.0214(3) Uani 1 1 d . . . . .
H11 H 0.831619 0.147618 0.978203 0.026 Uiso 1 1 calc R U . . .
C12 C 0.91218(12) 0.27061(12) 0.96504(12) 0.0223(3) Uani 1 1 d . . . . .
H12 H 0.980076 0.262114 1.018231 0.027 Uiso 1 1 calc R U . . .
C13 C 0.89982(12) 0.34961(11) 0.90838(12) 0.0207(3) Uani 1 1 d . . . . .
H13 H 0.959413 0.395460 0.921462 0.025 Uiso 1 1 calc R U . . .
C14 C 0.79845(12) 0.36086(10) 0.83173(11) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.78280(12) 0.44188(10) 0.76754(11) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.85380(12) 0.49227(10) 0.73459(11) 0.0180(3) Uani 1 1 d . . . . .
C17 C 0.79606(12) 0.56419(11) 0.67487(11) 0.0185(3) Uani 1 1 d . . . . .
C18 C 0.69006(12) 0.55505(10) 0.67174(11) 0.0173(3) Uani 1 1 d . . . . .
C19 C 0.59722(12) 0.60892(10) 0.62399(11) 0.0173(3) Uani 1 1 d . . . . .
C20 C 0.50989(12) 0.60638(10) 0.65040(11) 0.0169(3) Uani 1 1 d . . . . .
C21 C 0.40122(12) 0.63826(10) 0.59701(11) 0.0185(3) Uani 1 1 d . . . . .
C22 C 0.34625(12) 0.61749(10) 0.65596(11) 0.0181(3) Uani 1 1 d . . . . .
C23 C 0.42123(11) 0.57372(10) 0.74295(11) 0.0161(3) Uani 1 1 d . . . . .
C24 C 0.39736(11) 0.54548(10) 0.83065(11) 0.0162(3) Uani 1 1 d . . . . .
C25 C 0.39513(12) 0.61626(10) 0.90136(12) 0.0190(3) Uani 1 1 d . . . . .
H25 H 0.407865 0.682344 0.893756 0.023 Uiso 1 1 calc R U . . .
C26 C 0.37394(12) 0.58845(11) 0.98312(12) 0.0198(3) Uani 1 1 d . . . . .
H26 H 0.373955 0.635003 1.033481 0.024 Uiso 1 1 calc R U . . .
C27 C 0.35273(12) 0.49121(10) 0.98978(11) 0.0180(3) Uani 1 1 d . . . . .
H27 H 0.338175 0.469917 1.044876 0.022 Uiso 1 1 calc R U . . .
C28 C 0.35326(11) 0.42518(10) 0.91351(11) 0.0161(3) Uani 1 1 d . . . . .
C29 C 0.17797(12) 0.31591(11) 0.98091(12) 0.0198(3) Uani 1 1 d . . . . .
H29A H 0.105978 0.279408 0.948481 0.024 Uiso 1 1 calc R U . . .
H29B H 0.169290 0.382483 0.960505 0.024 Uiso 1 1 calc R U . . .
C30 C 0.21587(13) 0.31847(11) 1.09659(12) 0.0239(3) Uani 1 1 d . . . . .
H30A H 0.214307 0.252703 1.116714 0.036 Uiso 1 1 calc R U . . .
H30B H 0.167640 0.355151 1.117350 0.036 Uiso 1 1 calc R U . . .
H30C H 0.289877 0.349181 1.129653 0.036 Uiso 1 1 calc R U . . .
C31 C 0.18900(13) 0.09528(11) 0.94231(13) 0.0243(3) Uani 1 1 d . . . . .
H31A H 0.188354 0.113648 1.009277 0.029 Uiso 1 1 calc R U . . .
H31B H 0.224359 0.034557 0.948038 0.029 Uiso 1 1 calc R U . . .
C32 C 0.07170(15) 0.07659(14) 0.86378(16) 0.0350(4) Uani 1 1 d . . . . .
H32A H 0.034532 0.135296 0.859715 0.053 Uiso 1 1 calc R U . . .
H32B H 0.034540 0.024970 0.884242 0.053 Uiso 1 1 calc R U . . .
H32C H 0.071008 0.057545 0.797146 0.053 Uiso 1 1 calc R U . . .
C33 C 0.30941(12) -0.01015(10) 0.82553(11) 0.0176(3) Uani 1 1 d . . . . .
C34 C 0.21540(13) -0.02433(11) 0.73559(12) 0.0234(3) Uani 1 1 d . . . . .
H34 H 0.197225 0.024084 0.689058 0.028 Uiso 1 1 calc R U . . .
C35 C 0.14845(14) -0.10917(13) 0.71413(14) 0.0302(4) Uani 1 1 d . . . . .
H35 H 0.085205 -0.119190 0.652566 0.036 Uiso 1 1 calc R U . . .
C36 C 0.17439(15) -0.17898(12) 0.78289(16) 0.0326(4) Uani 1 1 d . . . . .
H36 H 0.128354 -0.236661 0.768644 0.039 Uiso 1 1 calc R U . . .
C37 C 0.26730(14) -0.16510(11) 0.87251(14) 0.0274(4) Uani 1 1 d . . . . .
H37 H 0.284530 -0.213237 0.919375 0.033 Uiso 1 1 calc R U . . .
C38 C 0.33510(13) -0.08105(11) 0.89383(12) 0.0214(3) Uani 1 1 d . . . . .
H38 H 0.398946 -0.071939 0.954936 0.026 Uiso 1 1 calc R U . . .
C39 C 0.48325(13) -0.09171(11) 0.75882(12) 0.0227(3) Uani 1 1 d . . . . .
H39A H 0.496404 -0.105108 0.696858 0.027 Uiso 1 1 calc R U . . .
H39B H 0.404017 -0.098687 0.738822 0.027 Uiso 1 1 calc R U . . .
C40 C 0.53555(14) -0.16602(11) 0.83416(14) 0.0278(3) Uani 1 1 d . . . . .
H40A H 0.614407 -0.157084 0.857503 0.042 Uiso 1 1 calc R U . . .
H40B H 0.509417 -0.230865 0.800670 0.042 Uiso 1 1 calc R U . . .
H40C H 0.516293 -0.157664 0.892530 0.042 Uiso 1 1 calc R U . . .
C41 C 0.70869(14) 0.00462(12) 0.78475(14) 0.0280(3) Uani 1 1 d . . . . .
H41A H 0.687036 -0.065115 0.768139 0.034 Uiso 1 1 calc R U . . .
H41B H 0.778355 0.012573 0.845339 0.034 Uiso 1 1 calc R U . . .
C42 C 0.7249(2) 0.04625(16) 0.69601(18) 0.0450(5) Uani 1 1 d . . . . .
H42A H 0.655682 0.040614 0.636317 0.068 Uiso 1 1 calc R U . . .
H42B H 0.777438 0.010821 0.680496 0.068 Uiso 1 1 calc R U . . .
H42C H 0.751955 0.114147 0.714018 0.068 Uiso 1 1 calc R U . . .
C43 C 0.96616(12) 0.46896(12) 0.74924(12) 0.0227(3) Uani 1 1 d . . . . .
H43A H 0.971718 0.469370 0.682872 0.027 Uiso 1 1 calc R U . . .
H43B H 0.976551 0.403025 0.771261 0.027 Uiso 1 1 calc R U . . .
C44 C 1.05788(13) 0.53777(13) 0.82672(14) 0.0302(4) Uani 1 1 d . . . . .
H44A H 1.048700 0.603410 0.805806 0.045 Uiso 1 1 calc R U . . .
H44B H 1.127638 0.518623 0.830128 0.045 Uiso 1 1 calc R U . . .
H44C H 1.055961 0.535283 0.893769 0.045 Uiso 1 1 calc R U . . .
C45 C 0.84637(12) 0.64021(11) 0.63260(12) 0.0214(3) Uani 1 1 d . . . . .
H45A H 0.795304 0.649304 0.562354 0.026 Uiso 1 1 calc R U . . .
H45B H 0.912937 0.617515 0.629508 0.026 Uiso 1 1 calc R U . . .
C46 C 0.87497(14) 0.73729(12) 0.69629(13) 0.0271(3) Uani 1 1 d . . . . .
H46A H 0.809206 0.760781 0.698672 0.041 Uiso 1 1 calc R U . . .
H46B H 0.906848 0.783803 0.665367 0.041 Uiso 1 1 calc R U . . .
H46C H 0.927111 0.729202 0.765471 0.041 Uiso 1 1 calc R U . . .
C47 C 0.59749(11) 0.66941(11) 0.54193(11) 0.0179(3) Uani 1 1 d . . . . .
C48 C 0.59701(12) 0.62768(11) 0.45148(11) 0.0208(3) Uani 1 1 d . . . . .
H48 H 0.598431 0.560054 0.442596 0.025 Uiso 1 1 calc R U . . .
C49 C 0.59447(13) 0.68477(12) 0.37443(12) 0.0257(3) Uani 1 1 d . . . . .
H49 H 0.592234 0.656099 0.312367 0.031 Uiso 1 1 calc R U . . .
C50 C 0.59522(14) 0.78399(13) 0.38869(13) 0.0285(4) Uani 1 1 d . . . . .
H50 H 0.593960 0.823075 0.336316 0.034 Uiso 1 1 calc R U . . .
C51 C 0.59780(14) 0.82616(12) 0.47874(13) 0.0271(3) Uani 1 1 d . . . . .
H51 H 0.599339 0.894037 0.488440 0.033 Uiso 1 1 calc R U . . .
C52 C 0.59813(13) 0.76891(11) 0.55503(12) 0.0220(3) Uani 1 1 d . . . . .
H52 H 0.598799 0.797849 0.616372 0.026 Uiso 1 1 calc R U . . .
C53 C 0.34914(13) 0.67521(12) 0.49355(12) 0.0231(3) Uani 1 1 d . . . . .
H53A H 0.279231 0.636925 0.454627 0.028 Uiso 1 1 calc R U . . .
H53B H 0.396235 0.665489 0.456848 0.028 Uiso 1 1 calc R U . . .
C54 C 0.32880(14) 0.78215(13) 0.49680(14) 0.0314(4) Uani 1 1 d . . . . .
H54A H 0.291399 0.794330 0.541397 0.047 Uiso 1 1 calc R U . . .
H54B H 0.283901 0.798753 0.428099 0.047 Uiso 1 1 calc R U . . .
H54C H 0.398154 0.821521 0.522988 0.047 Uiso 1 1 calc R U . . .
C55 C 0.22934(13) 0.62632(12) 0.63490(12) 0.0245(3) Uani 1 1 d . . . . .
H55A H 0.201582 0.676568 0.587235 0.029 Uiso 1 1 calc R U . . .
H55B H 0.223239 0.646627 0.699032 0.029 Uiso 1 1 calc R U . . .
C56 C 0.16012(15) 0.53151(16) 0.58923(17) 0.0417(5) Uani 1 1 d . . . . .
H56A H 0.161482 0.513731 0.523151 0.063 Uiso 1 1 calc R U . . .
H56B H 0.085404 0.539040 0.580249 0.063 Uiso 1 1 calc R U . . .
H56C H 0.189096 0.481006 0.634999 0.063 Uiso 1 1 calc R U . . .
C57 C -0.03902(18) 0.12348(18) 0.56949(18) 0.0467(5) Uani 1 1 d . . . . .
H57A H -0.031617 0.069483 0.612959 0.056 Uiso 1 1 calc R U . . .
H57B H -0.110999 0.114118 0.511829 0.056 Uiso 1 1 calc R U . . .
C58 C -0.02758(18) 0.21833(17) 0.63043(18) 0.0452(5) Uani 1 1 d . . . . .
H58A H -0.078423 0.263183 0.589229 0.054 Uiso 1 1 calc R U . . .
H58B H -0.040459 0.208642 0.692311 0.054 Uiso 1 1 calc R U . . .
C59 C 0.08850(19) 0.25498(18) 0.65712(18) 0.0485(5) Uani 1 1 d . . . . .
H59A H 0.098702 0.326031 0.667077 0.058 Uiso 1 1 calc R U . . .
H59B H 0.138912 0.227685 0.718843 0.058 Uiso 1 1 calc R U . . .
C60 C 0.1026(2) 0.2183(2) 0.5640(2) 0.0595(7) Uani 1 1 d . . . . .
H60A H 0.073953 0.262419 0.509557 0.071 Uiso 1 1 calc R U . . .
H60B H 0.180220 0.213123 0.579734 0.071 Uiso 1 1 calc R U . . .
N1 N 0.37665(10) 0.25656(9) 0.87677(9) 0.0168(2) Uani 1 1 d . . . . .
N2 N 0.54485(10) 0.17266(9) 0.86252(9) 0.0172(2) Uani 1 1 d . . . . .
N3 N 0.71028(10) 0.29943(9) 0.81352(10) 0.0182(2) Uani 1 1 d . . . . .
N4 N 0.68596(10) 0.47959(9) 0.72816(9) 0.0168(2) Uani 1 1 d . . . . .
N5 N 0.51574(10) 0.56493(8) 0.73996(9) 0.0171(2) Uani 1 1 d . . . . .
N6 N 0.37697(9) 0.45155(9) 0.83556(9) 0.0165(2) Uani 1 1 d . . . . .
O1 O 0.04424(13) 0.12670(14) 0.53294(14) 0.0547(4) Uani 1 1 d . . . . .
H4N H 0.6279(17) 0.4656(14) 0.7419(15) 0.023(5) Uiso 1 1 d . . . . .
H1N H 0.4311(17) 0.2685(14) 0.8606(15) 0.022(5) Uiso 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
C1 N1 1.3552(19) . ?
C1 C2 1.399(2) . ?
C1 C28 1.4673(19) . ?
C2 C3 1.412(2) . ?
C2 C29 1.503(2) . ?
C3 C4 1.416(2) . ?
C3 C31 1.5137(19) . ?
C4 N1 1.3750(18) . ?
C4 C5 1.444(2) . ?
C5 C6 1.387(2) . ?
C5 C33 1.4950(19) . ?
C6 N2 1.4182(18) . ?
C6 C7 1.466(2) . ?
C7 C8 1.372(2) . ?
C7 C39 1.510(2) . ?
C8 C9 1.451(2) . ?
C8 C41 1.511(2) . ?
C9 N2 1.3102(19) . ?
C9 C10 1.490(2) . ?
C10 N3 1.3427(19) . ?
C10 C11 1.400(2) . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(2) . ?
C13 H13 0.9500 . ?
C14 N3 1.3555(19) . ?
C14 C15 1.471(2) . ?
C15 N4 1.3539(19) . ?
C15 C16 1.404(2) . ?
C16 C17 1.415(2) . ?
C16 C43 1.508(2) . ?
C17 C18 1.416(2) . ?
C17 C45 1.5107(19) . ?
C18 N4 1.3770(18) . ?
C18 C19 1.446(2) . ?
C19 C20 1.380(2) . ?
C19 C47 1.4906(19) . ?
C20 N5 1.4178(18) . ?
C20 C21 1.469(2) . ?
C21 C22 1.368(2) . ?
C21 C53 1.505(2) . ?
C22 C23 1.451(2) . ?
C22 C55 1.501(2) . ?
C23 N5 1.3108(19) . ?
C23 C24 1.4917(19) . ?
C24 N6 1.3376(19) . ?
C24 C25 1.395(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(2) . ?
C27 H27 0.9500 . ?
C28 N6 1.3499(18) . ?
C29 C30 1.533(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.532(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.393(2) . ?
C33 C34 1.399(2) . ?
C34 C35 1.391(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.531(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.521(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.533(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.536(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.393(2) . ?
C47 C48 1.399(2) . ?
C48 C49 1.392(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.538(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.529(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O1 1.424(3) . ?
C57 C58 1.517(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.510(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.500(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O1 1.416(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N1 H1N 0.87(2) . ?
N4 H4N 0.90(2) . ?
 
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
N1 C1 C2 108.09(12) . . ?
N1 C1 C28 120.94(12) . . ?
C2 C1 C28 130.79(13) . . ?
C1 C2 C3 107.46(13) . . ?
C1 C2 C29 125.89(13) . . ?
C3 C2 C29 126.57(13) . . ?
C2 C3 C4 106.88(12) . . ?
C2 C3 C31 122.73(13) . . ?
C4 C3 C31 130.29(14) . . ?
N1 C4 C3 107.04(13) . . ?
N1 C4 C5 120.79(13) . . ?
C3 C4 C5 132.14(13) . . ?
C6 C5 C4 124.10(13) . . ?
C6 C5 C33 120.35(13) . . ?
C4 C5 C33 115.54(12) . . ?
C5 C6 N2 120.93(13) . . ?
C5 C6 C7 129.89(13) . . ?
N2 C6 C7 109.18(12) . . ?
C8 C7 C6 105.81(13) . . ?
C8 C7 C39 123.68(14) . . ?
C6 C7 C39 130.48(13) . . ?
C7 C8 C9 106.09(14) . . ?
C7 C8 C41 127.72(15) . . ?
C9 C8 C41 126.16(14) . . ?
N2 C9 C8 113.22(13) . . ?
N2 C9 C10 122.55(13) . . ?
C8 C9 C10 124.16(13) . . ?
N3 C10 C11 123.16(13) . . ?
N3 C10 C9 118.77(13) . . ?
C11 C10 C9 118.06(13) . . ?
C12 C11 C10 118.48(14) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 119.12(14) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.05(13) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N3 C14 C13 122.34(13) . . ?
N3 C14 C15 116.88(13) . . ?
C13 C14 C15 120.77(13) . . ?
N4 C15 C16 108.19(13) . . ?
N4 C15 C14 120.67(12) . . ?
C16 C15 C14 131.14(13) . . ?
C15 C16 C17 107.00(13) . . ?
C15 C16 C43 127.32(13) . . ?
C17 C16 C43 125.38(13) . . ?
C16 C17 C18 107.32(12) . . ?
C16 C17 C45 123.89(13) . . ?
C18 C17 C45 128.57(14) . . ?
N4 C18 C17 106.72(13) . . ?
N4 C18 C19 121.25(13) . . ?
C17 C18 C19 132.03(13) . . ?
C20 C19 C18 123.35(13) . . ?
C20 C19 C47 119.38(13) . . ?
C18 C19 C47 117.26(12) . . ?
C19 C20 N5 120.57(13) . . ?
C19 C20 C21 130.21(13) . . ?
N5 C20 C21 109.18(12) . . ?
C22 C21 C20 105.83(13) . . ?
C22 C21 C53 123.40(14) . . ?
C20 C21 C53 130.38(13) . . ?
C21 C22 C23 106.16(13) . . ?
C21 C22 C55 129.42(14) . . ?
C23 C22 C55 124.14(13) . . ?
N5 C23 C22 113.29(12) . . ?
N5 C23 C24 122.24(13) . . ?
C22 C23 C24 124.40(13) . . ?
N6 C24 C25 123.37(13) . . ?
N6 C24 C23 116.90(13) . . ?
C25 C24 C23 119.71(12) . . ?
C26 C25 C24 118.84(13) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C25 118.70(13) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 118.62(13) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
N6 C28 C27 122.92(13) . . ?
N6 C28 C1 115.34(13) . . ?
C27 C28 C1 121.74(13) . . ?
C2 C29 C30 114.47(13) . . ?
C2 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C2 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 C31 C32 115.04(14) . . ?
C3 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C3 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 119.63(14) . . ?
C38 C33 C5 121.05(13) . . ?
C34 C33 C5 119.29(13) . . ?
C35 C34 C33 120.16(15) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.74(16) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.36(15) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.18(16) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 119.92(15) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C7 C39 C40 113.25(13) . . ?
C7 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
C7 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C41 C42 112.97(15) . . ?
C8 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C8 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C16 C43 C44 114.80(14) . . ?
C16 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
C16 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 C45 C46 112.93(13) . . ?
C17 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
C17 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 119.28(13) . . ?
C52 C47 C19 119.82(13) . . ?
C48 C47 C19 120.90(13) . . ?
C49 C48 C47 120.30(14) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 119.71(15) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 120.41(14) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.89(15) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C47 120.37(15) . . ?
C51 C52 H52 119.8 . . ?
C47 C52 H52 119.8 . . ?
C21 C53 C54 113.65(13) . . ?
C21 C53 H53A 108.8 . . ?
C54 C53 H53A 108.8 . . ?
C21 C53 H53B 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C55 C56 111.84(14) . . ?
C22 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C22 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 C57 C58 107.48(18) . . ?
O1 C57 H57A 110.2 . . ?
C58 C57 H57A 110.2 . . ?
O1 C57 H57B 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C59 C58 C57 102.73(19) . . ?
C59 C58 H58A 111.2 . . ?
C57 C58 H58A 111.2 . . ?
C59 C58 H58B 111.2 . . ?
C57 C58 H58B 111.2 . . ?
H58A C58 H58B 109.1 . . ?
C60 C59 C58 100.91(19) . . ?
C60 C59 H59A 111.6 . . ?
C58 C59 H59A 111.6 . . ?
C60 C59 H59B 111.6 . . ?
C58 C59 H59B 111.6 . . ?
H59A C59 H59B 109.4 . . ?
O1 C60 C59 106.54(18) . . ?
O1 C60 H60A 110.4 . . ?
C59 C60 H60A 110.4 . . ?
O1 C60 H60B 110.4 . . ?
C59 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C1 N1 C4 110.51(12) . . ?
C1 N1 H1N 126.5(13) . . ?
C4 N1 H1N 122.6(13) . . ?
C9 N2 C6 105.62(12) . . ?
C10 N3 C14 117.67(13) . . ?
C15 N4 C18 110.76(12) . . ?
C15 N4 H4N 127.4(13) . . ?
C18 N4 H4N 121.3(13) . . ?
C23 N5 C20 105.49(12) . . ?
C24 N6 C28 117.49(12) . . ?
C60 O1 C57 108.05(19) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N1 C1 C2 C3 0.04(16) . . . . ?
C28 C1 C2 C3 175.12(14) . . . . ?
N1 C1 C2 C29 -177.01(13) . . . . ?
C28 C1 C2 C29 -1.9(3) . . . . ?
C1 C2 C3 C4 0.64(16) . . . . ?
C29 C2 C3 C4 177.67(14) . . . . ?
C1 C2 C3 C31 177.39(14) . . . . ?
C29 C2 C3 C31 -5.6(2) . . . . ?
C2 C3 C4 N1 -1.07(16) . . . . ?
C31 C3 C4 N1 -177.49(15) . . . . ?
C2 C3 C4 C5 176.83(15) . . . . ?
C31 C3 C4 C5 0.4(3) . . . . ?
N1 C4 C5 C6 15.9(2) . . . . ?
C3 C4 C5 C6 -161.76(15) . . . . ?
N1 C4 C5 C33 -162.87(13) . . . . ?
C3 C4 C5 C33 19.5(2) . . . . ?
C4 C5 C6 N2 4.0(2) . . . . ?
C33 C5 C6 N2 -177.30(13) . . . . ?
C4 C5 C6 C7 -176.34(14) . . . . ?
C33 C5 C6 C7 2.4(2) . . . . ?
C5 C6 C7 C8 -177.08(15) . . . . ?
N2 C6 C7 C8 2.63(16) . . . . ?
C5 C6 C7 C39 4.7(3) . . . . ?
N2 C6 C7 C39 -175.55(15) . . . . ?
C6 C7 C8 C9 -2.63(17) . . . . ?
C39 C7 C8 C9 175.71(14) . . . . ?
C6 C7 C8 C41 179.06(16) . . . . ?
C39 C7 C8 C41 -2.6(3) . . . . ?
C7 C8 C9 N2 1.93(19) . . . . ?
C41 C8 C9 N2 -179.72(15) . . . . ?
C7 C8 C9 C10 179.02(14) . . . . ?
C41 C8 C9 C10 -2.6(3) . . . . ?
N2 C9 C10 N3 -65.6(2) . . . . ?
C8 C9 C10 N3 117.56(17) . . . . ?
N2 C9 C10 C11 115.88(17) . . . . ?
C8 C9 C10 C11 -61.0(2) . . . . ?
N3 C10 C11 C12 2.6(2) . . . . ?
C9 C10 C11 C12 -178.99(14) . . . . ?
C10 C11 C12 C13 -3.6(2) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C12 C13 C14 N3 2.9(2) . . . . ?
C12 C13 C14 C15 -177.89(14) . . . . ?
N3 C14 C15 N4 29.4(2) . . . . ?
C13 C14 C15 N4 -149.87(14) . . . . ?
N3 C14 C15 C16 -149.72(15) . . . . ?
C13 C14 C15 C16 31.1(2) . . . . ?
N4 C15 C16 C17 1.29(16) . . . . ?
C14 C15 C16 C17 -179.54(15) . . . . ?
N4 C15 C16 C43 -172.60(14) . . . . ?
C14 C15 C16 C43 6.6(3) . . . . ?
C15 C16 C17 C18 -0.75(16) . . . . ?
C43 C16 C17 C18 173.29(14) . . . . ?
C15 C16 C17 C45 174.25(14) . . . . ?
C43 C16 C17 C45 -11.7(2) . . . . ?
C16 C17 C18 N4 -0.06(16) . . . . ?
C45 C17 C18 N4 -174.74(14) . . . . ?
C16 C17 C18 C19 179.06(15) . . . . ?
C45 C17 C18 C19 4.4(3) . . . . ?
N4 C18 C19 C20 16.7(2) . . . . ?
C17 C18 C19 C20 -162.34(15) . . . . ?
N4 C18 C19 C47 -163.04(13) . . . . ?
C17 C18 C19 C47 18.0(2) . . . . ?
C18 C19 C20 N5 12.4(2) . . . . ?
C47 C19 C20 N5 -167.90(12) . . . . ?
C18 C19 C20 C21 -165.04(14) . . . . ?
C47 C19 C20 C21 14.7(2) . . . . ?
C19 C20 C21 C22 178.96(15) . . . . ?
N5 C20 C21 C22 1.30(16) . . . . ?
C19 C20 C21 C53 6.0(3) . . . . ?
N5 C20 C21 C53 -171.62(14) . . . . ?
C20 C21 C22 C23 -0.12(15) . . . . ?
C53 C21 C22 C23 173.42(13) . . . . ?
C20 C21 C22 C55 -174.14(15) . . . . ?
C53 C21 C22 C55 -0.6(3) . . . . ?
C21 C22 C23 N5 -1.22(17) . . . . ?
C55 C22 C23 N5 173.20(14) . . . . ?
C21 C22 C23 C24 175.79(13) . . . . ?
C55 C22 C23 C24 -9.8(2) . . . . ?
N5 C23 C24 N6 -77.75(18) . . . . ?
C22 C23 C24 N6 105.50(16) . . . . ?
N5 C23 C24 C25 103.48(17) . . . . ?
C22 C23 C24 C25 -73.27(19) . . . . ?
N6 C24 C25 C26 2.0(2) . . . . ?
C23 C24 C25 C26 -179.29(13) . . . . ?
C24 C25 C26 C27 -1.8(2) . . . . ?
C25 C26 C27 C28 -0.2(2) . . . . ?
C26 C27 C28 N6 2.2(2) . . . . ?
C26 C27 C28 C1 -178.27(13) . . . . ?
N1 C1 C28 N6 32.10(19) . . . . ?
C2 C1 C28 N6 -142.45(15) . . . . ?
N1 C1 C28 C27 -147.42(14) . . . . ?
C2 C1 C28 C27 38.0(2) . . . . ?
C1 C2 C29 C30 -99.83(17) . . . . ?
C3 C2 C29 C30 83.68(18) . . . . ?
C2 C3 C31 C32 81.45(19) . . . . ?
C4 C3 C31 C32 -102.62(19) . . . . ?
C6 C5 C33 C38 77.20(18) . . . . ?
C4 C5 C33 C38 -103.98(16) . . . . ?
C6 C5 C33 C34 -104.80(17) . . . . ?
C4 C5 C33 C34 74.03(18) . . . . ?
C38 C33 C34 C35 -0.5(2) . . . . ?
C5 C33 C34 C35 -178.58(14) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C38 -0.1(3) . . . . ?
C36 C37 C38 C33 0.5(2) . . . . ?
C34 C33 C38 C37 -0.2(2) . . . . ?
C5 C33 C38 C37 177.81(14) . . . . ?
C8 C7 C39 C40 77.08(19) . . . . ?
C6 C7 C39 C40 -105.03(18) . . . . ?
C7 C8 C41 C42 114.0(2) . . . . ?
C9 C8 C41 C42 -63.9(2) . . . . ?
C15 C16 C43 C44 -107.89(17) . . . . ?
C17 C16 C43 C44 79.27(19) . . . . ?
C16 C17 C45 C46 -99.49(17) . . . . ?
C18 C17 C45 C46 74.4(2) . . . . ?
C20 C19 C47 C52 63.90(19) . . . . ?
C18 C19 C47 C52 -116.38(16) . . . . ?
C20 C19 C47 C48 -116.04(16) . . . . ?
C18 C19 C47 C48 63.69(19) . . . . ?
C52 C47 C48 C49 -1.6(2) . . . . ?
C19 C47 C48 C49 178.35(14) . . . . ?
C47 C48 C49 C50 1.7(2) . . . . ?
C48 C49 C50 C51 -0.4(3) . . . . ?
C49 C50 C51 C52 -0.9(3) . . . . ?
C50 C51 C52 C47 0.9(3) . . . . ?
C48 C47 C52 C51 0.3(2) . . . . ?
C19 C47 C52 C51 -179.65(14) . . . . ?
C22 C21 C53 C54 76.36(19) . . . . ?
C20 C21 C53 C54 -111.80(18) . . . . ?
C21 C22 C55 C56 94.9(2) . . . . ?
C23 C22 C55 C56 -78.2(2) . . . . ?
O1 C57 C58 C59 -20.8(2) . . . . ?
C57 C58 C59 C60 34.1(2) . . . . ?
C58 C59 C60 O1 -37.2(3) . . . . ?
C2 C1 N1 C4 -0.74(16) . . . . ?
C28 C1 N1 C4 -176.40(13) . . . . ?
C3 C4 N1 C1 1.13(16) . . . . ?
C5 C4 N1 C1 -177.05(13) . . . . ?
C8 C9 N2 C6 -0.24(17) . . . . ?
C10 C9 N2 C6 -177.39(13) . . . . ?
C5 C6 N2 C9 178.29(13) . . . . ?
C7 C6 N2 C9 -1.45(16) . . . . ?
C11 C10 N3 C14 1.2(2) . . . . ?
C9 C10 N3 C14 -177.21(13) . . . . ?
C13 C14 N3 C10 -4.0(2) . . . . ?
C15 C14 N3 C10 176.78(13) . . . . ?
C16 C15 N4 C18 -1.38(16) . . . . ?
C14 C15 N4 C18 179.35(13) . . . . ?
C17 C18 N4 C15 0.89(16) . . . . ?
C19 C18 N4 C15 -178.34(13) . . . . ?
C22 C23 N5 C20 2.00(16) . . . . ?
C24 C23 N5 C20 -175.09(13) . . . . ?
C19 C20 N5 C23 -179.94(13) . . . . ?
C21 C20 N5 C23 -2.01(15) . . . . ?
C25 C24 N6 C28 -0.1(2) . . . . ?
C23 C24 N6 C28 -178.79(12) . . . . ?
C27 C28 N6 C24 -2.1(2) . . . . ?
C1 C28 N6 C24 178.39(12) . . . . ?
C59 C60 O1 C57 25.2(3) . . . . ?
C58 C57 O1 C60 -2.3(3) . . . . ?
 
_refine_diff_density_max    0.621
_refine_diff_density_min   -0.297
_refine_diff_density_rms    0.055



