# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_i4m_sq
_database_code_depnum_ccdc_archive 'CCDC 1525727'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_i4m_sq              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.891 Note  
RESPONSE: Goniometer restraints does not allow to collect the complete dataset
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.000 0.010 14536 3260 ' '
2 0.000 0.500 0.884 107 32 ' '
3 0.000 0.500 0.384 107 32 ' '
4 0.078 0.418 0.139 25 2 ' '
5 0.082 0.578 0.639 25 3 ' '
6 0.418 0.922 0.139 25 2 ' '
7 0.422 0.082 0.639 25 3 ' '
8 0.500 0.000 0.884 107 32 ' '
9 0.500 0.000 0.384 107 32 ' '
10 0.578 0.918 0.639 25 2 ' '
11 0.582 0.078 0.139 25 3 ' '
12 0.918 0.422 0.639 25 2 ' '
13 0.922 0.582 0.139 25 3 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        DUT-129
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H60 N4 O8 Zn'
_chemical_formula_weight         934.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0100 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0350 2.0980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_H-M_alt        'I 4'
_space_group_name_Hall           'I 4'

_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'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'

_cell_length_a                   32.490(5)
_cell_length_b                   32.490(5)
_cell_length_c                   25.780(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27213(9)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    312
_cell_measurement_theta_min      4.51
_cell_measurement_theta_max      21.23


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.684
_exptl_crystal_F_000             5928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_reflns_number            12946
_diffrn_reflns_av_unetI/netI     0.3164
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.315
_diffrn_reflns_theta_max         34.140
_diffrn_reflns_theta_full        32.098
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measured_fraction_theta_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.446
_diffrn_reflns_point_group_measured_fraction_full 0.456
_reflns_number_total             12946
_reflns_number_gt                4869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'marCCD 1994-2002'
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_reduction        scala
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.045(12)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         12946
_refine_ls_number_parameters     807
_refine_ls_number_restraints     485
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 0.26466(2) 0.49999(2) 0.38379(5) 0.0725(3) Uani 1 1 d . . . . .
Zn2 Zn 0.0000 0.5000 0.13392(6) 0.0668(3) Uani 1 2 d S T P . .
O1 O 0.23258(16) 0.50746(18) 0.3226(2) 0.0828(17) Uani 1 1 d D . . . .
O2 O 0.1919(2) 0.5503(2) 0.3630(3) 0.152(3) Uani 1 1 d D . . . .
O3 O 0.04650(19) 0.49870(18) 0.1799(2) 0.0824(17) Uani 1 1 d D . . . .
O4 O 0.08884(17) 0.52280(18) 0.1210(2) 0.0935(18) Uani 1 1 d D . . . .
O5 O 0.23208(16) 0.49106(18) 0.4471(2) 0.0827(17) Uani 1 1 d D . . . .
O6 O 0.1914(2) 0.4489(3) 0.4089(3) 0.144(3) Uani 1 1 d D . . . .
O7 O 0.08968(18) 0.4767(2) 0.6526(2) 0.099(2) Uani 1 1 d D . . . .
O8 O 0.04771(19) 0.50072(18) 0.5904(2) 0.0800(17) Uani 1 1 d D . . . .
O9 O 0.34435(19) 0.5174(2) 0.4472(2) 0.105(2) Uani 1 1 d D . . . .
O10 O 0.30001(13) 0.54972(16) 0.3910(3) 0.0951(18) Uani 1 1 d D . . . .
O11 O 0.45061(17) 0.70123(15) 0.3822(3) 0.0983(18) Uani 1 1 d D . . . .
O12 O 0.48084(18) 0.65637(18) 0.3255(2) 0.0939(18) Uani 1 1 d D . . . .
C1 C 0.1998(3) 0.5277(3) 0.3249(3) 0.084(2) Uani 1 1 d D . . . .
C2 C 0.1666(2) 0.5248(2) 0.2839(3) 0.0605(19) Uani 1 1 d D . . . .
C3 C 0.1275(2) 0.5472(3) 0.2985(3) 0.082(2) Uani 1 1 d D . . . .
H3A H 0.1326 0.5766 0.3004 0.098 Uiso 1 1 calc R U . . .
H3B H 0.1178 0.5379 0.3321 0.098 Uiso 1 1 calc R U . . .
C4 C 0.0941(2) 0.5377(2) 0.2553(3) 0.073(2) Uani 1 1 d D . . . .
H4A H 0.0753 0.5170 0.2697 0.088 Uiso 1 1 calc R U . . .
C5 C 0.1141(2) 0.5186(2) 0.2074(3) 0.067(2) Uani 1 1 d D . . . .
C6 C 0.1506(2) 0.5455(3) 0.1917(3) 0.084(2) Uani 1 1 d D . . . .
H6A H 0.1412 0.5733 0.1849 0.101 Uiso 1 1 calc R U . . .
H6B H 0.1628 0.5348 0.1602 0.101 Uiso 1 1 calc R U . . .
C7 C 0.1830(3) 0.5461(3) 0.2354(3) 0.100(3) Uani 1 1 d D . . . .
H7A H 0.2078 0.5322 0.2238 0.120 Uiso 1 1 calc R U . . .
H7B H 0.1901 0.5744 0.2436 0.120 Uiso 1 1 calc R U . . .
C8 C 0.1588(2) 0.4802(3) 0.2710(3) 0.082(3) Uani 1 1 d D . . . .
H8A H 0.1459 0.4686 0.3021 0.098 Uiso 1 1 calc R U . . .
C9 C 0.1267(2) 0.4744(2) 0.2273(3) 0.078(2) Uani 1 1 d D . . . .
H9A H 0.1027 0.4600 0.2405 0.093 Uiso 1 1 calc R U . . .
H9B H 0.1384 0.4584 0.1992 0.093 Uiso 1 1 calc R U . . .
C10 C 0.0800(2) 0.5131(2) 0.1655(3) 0.066(2) Uani 1 1 d D . . . .
C11 C 0.1997(2) 0.4713(3) 0.4461(3) 0.082(2) Uani 1 1 d D . . . .
C12 C 0.1665(2) 0.4765(2) 0.4872(3) 0.072(2) Uani 1 1 d D . . . .
C13 C 0.1275(2) 0.4531(3) 0.4742(3) 0.086(2) Uani 1 1 d D . . . .
H13A H 0.1331 0.4238 0.4741 0.103 Uiso 1 1 calc R U . . .
H13B H 0.1180 0.4609 0.4400 0.103 Uiso 1 1 calc R U . . .
C14 C 0.0937(2) 0.4631(2) 0.5153(3) 0.070(2) Uani 1 1 d D . . . .
H14A H 0.0746 0.4834 0.5007 0.084 Uiso 1 1 calc R U . . .
C15 C 0.1142(2) 0.4815(2) 0.5635(3) 0.0590(19) Uani 1 1 d D . . . .
C16 C 0.1270(2) 0.5249(2) 0.5461(3) 0.080(3) Uani 1 1 d D . . . .
H16A H 0.1029 0.5403 0.5354 0.096 Uiso 1 1 calc R U . . .
H16B H 0.1399 0.5393 0.5747 0.096 Uiso 1 1 calc R U . . .
C17 C 0.1571(2) 0.5213(2) 0.5010(3) 0.077(2) Uani 1 1 d D . . . .
H17A H 0.1433 0.5333 0.4707 0.093 Uiso 1 1 calc R U . . .
C18 C 0.1503(2) 0.4558(3) 0.5800(3) 0.085(2) Uani 1 1 d D . . . .
H18A H 0.1411 0.4281 0.5878 0.102 Uiso 1 1 calc R U . . .
H18B H 0.1623 0.4674 0.6112 0.102 Uiso 1 1 calc R U . . .
C19 C 0.1835(3) 0.4544(3) 0.5359(4) 0.108(3) Uani 1 1 d D . . . .
H19A H 0.2085 0.4678 0.5475 0.130 Uiso 1 1 calc R U . . .
H19B H 0.1900 0.4260 0.5276 0.130 Uiso 1 1 calc R U . . .
C20 C 0.0823(3) 0.4856(3) 0.6081(4) 0.094(3) Uani 1 1 d D . . . .
C21 C 0.3346(3) 0.5456(3) 0.4156(4) 0.111(4) Uani 1 1 d D . . . .
C22 C 0.3678(2) 0.5781(2) 0.3973(3) 0.074(2) Uani 1 1 d D . . . .
C23 C 0.3577(3) 0.5993(3) 0.3465(4) 0.107(3) Uani 1 1 d D . . . .
H23A H 0.3320 0.6145 0.3518 0.128 Uiso 1 1 calc R U . . .
C24 C 0.3905(2) 0.6308(3) 0.3322(4) 0.087(3) Uani 1 1 d D . . . .
H24A H 0.4043 0.6225 0.3005 0.104 Uiso 1 1 calc R U . . .
H24B H 0.3779 0.6575 0.3265 0.104 Uiso 1 1 calc R U . . .
C25 C 0.4214(2) 0.6336(2) 0.3759(3) 0.074(2) Uani 1 1 d D . . . .
C26 C 0.4418(2) 0.5908(2) 0.3839(5) 0.102(3) Uani 1 1 d D . . . .
H26A H 0.4582 0.5840 0.3536 0.122 Uiso 1 1 calc R U . . .
H26B H 0.4602 0.5920 0.4135 0.122 Uiso 1 1 calc R U . . .
C27 C 0.4100(2) 0.5574(2) 0.3926(4) 0.093(3) Uani 1 1 d D . . . .
H27A H 0.4162 0.5423 0.4241 0.111 Uiso 1 1 calc R U . . .
H27B H 0.4100 0.5383 0.3637 0.111 Uiso 1 1 calc R U . . .
C28 C 0.3687(3) 0.6114(3) 0.4395(3) 0.091(3) Uani 1 1 d D . . . .
H28A H 0.3763 0.5991 0.4724 0.109 Uiso 1 1 calc R U . . .
H28B H 0.3415 0.6234 0.4432 0.109 Uiso 1 1 calc R U . . .
C29 C 0.4000(3) 0.6456(3) 0.4254(3) 0.087(3) Uani 1 1 d D . . . .
H29A H 0.3849 0.6712 0.4194 0.104 Uiso 1 1 calc R U . . .
C30 C 0.4536(3) 0.6671(3) 0.3594(3) 0.091(3) Uani 1 1 d D . . . .
N2 N 0.0696(2) 0.57533(19) 0.2457(2) 0.090(2) Uani 1 1 d D U . . .
H2A H 0.0732 0.5899 0.2182 0.108 Uiso 1 1 calc R U . . .
N1 N 0.1956(2) 0.4541(2) 0.2615(3) 0.102(2) Uani 1 1 d D U . . .
H1A H 0.2152 0.4623 0.2416 0.123 Uiso 1 1 calc R U . . .
N4 N 0.4288(3) 0.6521(4) 0.4672(5) 0.202(4) Uani 1 1 d D U . . .
H4B H 0.4497 0.6361 0.4708 0.242 Uiso 1 1 calc R U . . .
N3 N 0.3497(2) 0.5680(2) 0.3042(3) 0.109(2) Uani 1 1 d D U . . .
H3C H 0.3648 0.5464 0.3007 0.130 Uiso 1 1 calc R U . . .
N5 N 0.0703(2) 0.4236(2) 0.5268(3) 0.0889(19) Uani 1 1 d D U . . .
H5A H 0.0747 0.4089 0.5539 0.107 Uiso 1 1 calc R U . . .
N6 N 0.1951(2) 0.5449(2) 0.5088(3) 0.097(2) Uani 1 1 d D U . . .
H6C H 0.2154 0.5355 0.5268 0.116 Uiso 1 1 calc R U . . .
C31 C 0.1973(3) 0.4138(3) 0.2875(4) 0.114(2) Uani 1 1 d D U . . .
H31A H 0.1940 0.4186 0.3248 0.137 Uiso 1 1 calc R U . . .
C32 C 0.2411(3) 0.3949(3) 0.2789(5) 0.146(4) Uani 1 1 d D U . . .
H32A H 0.2427 0.3685 0.2957 0.219 Uiso 1 1 calc R U . . .
H32B H 0.2460 0.3916 0.2424 0.219 Uiso 1 1 calc R U . . .
H32C H 0.2616 0.4129 0.2934 0.219 Uiso 1 1 calc R U . . .
C33 C 0.1610(2) 0.3887(2) 0.2696(3) 0.127(3) Uani 1 1 d G U . . .
C34 C 0.1591(2) 0.3715(2) 0.2203(3) 0.141(3) Uani 1 1 d G U . . .
H34A H 0.1803 0.3760 0.1968 0.169 Uiso 1 1 calc R U . . .
C35 C 0.1253(3) 0.3478(2) 0.2060(2) 0.152(3) Uani 1 1 d G U . . .
H35A H 0.1240 0.3363 0.1730 0.182 Uiso 1 1 calc R U . . .
C36 C 0.0935(2) 0.3411(2) 0.2411(3) 0.155(3) Uani 1 1 d G U . . .
H36A H 0.0710 0.3253 0.2316 0.186 Uiso 1 1 calc R U . . .
C37 C 0.0955(2) 0.3583(2) 0.2905(3) 0.146(3) Uani 1 1 d G U . . .
H37A H 0.0742 0.3538 0.3140 0.175 Uiso 1 1 calc R U . . .
C38 C 0.1292(3) 0.3820(2) 0.3047(2) 0.133(3) Uani 1 1 d G U . . .
H38A H 0.1306 0.3935 0.3378 0.160 Uiso 1 1 calc R U . . .
C39 C 0.1964(3) 0.5885(3) 0.4823(4) 0.111(2) Uani 1 1 d D U . . .
H39A H 0.1934 0.5847 0.4448 0.133 Uiso 1 1 calc R U . . .
C40 C 0.2400(3) 0.6020(4) 0.4931(5) 0.152(4) Uani 1 1 d D U . . .
H40A H 0.2588 0.5823 0.4785 0.228 Uiso 1 1 calc R U . . .
H40B H 0.2447 0.6285 0.4777 0.228 Uiso 1 1 calc R U . . .
H40C H 0.2442 0.6037 0.5299 0.228 Uiso 1 1 calc R U . . .
C41 C 0.1623(2) 0.6130(2) 0.5004(3) 0.122(2) Uani 1 1 d G U . . .
C42 C 0.1601(2) 0.6282(2) 0.5507(3) 0.139(3) Uani 1 1 d G U . . .
H42A H 0.1818 0.6240 0.5736 0.166 Uiso 1 1 calc R U . . .
C43 C 0.1254(3) 0.6498(3) 0.5668(3) 0.148(3) Uani 1 1 d G U . . .
H43A H 0.1239 0.6600 0.6004 0.178 Uiso 1 1 calc R U . . .
C44 C 0.0929(2) 0.6561(2) 0.5325(4) 0.154(3) Uani 1 1 d G U . . .
H44A H 0.0697 0.6705 0.5433 0.185 Uiso 1 1 calc R U . . .
C45 C 0.0951(2) 0.6408(2) 0.4823(3) 0.149(3) Uani 1 1 d G U . . .
H45A H 0.0734 0.6450 0.4594 0.179 Uiso 1 1 calc R U . . .
C46 C 0.1298(3) 0.6193(2) 0.4662(2) 0.132(3) Uani 1 1 d G U . . .
H46A H 0.1313 0.6090 0.4325 0.158 Uiso 1 1 calc R U . . .
C47 C 0.4223(5) 0.6872(6) 0.5043(7) 0.223(4) Uani 1 1 d D U . . .
H47A H 0.4204 0.7127 0.4840 0.268 Uiso 1 1 calc R U . . .
C48 C 0.4568(5) 0.6919(5) 0.5419(6) 0.243(6) Uani 1 1 d D U . . .
H48A H 0.4821 0.6959 0.5233 0.364 Uiso 1 1 calc R U . . .
H48B H 0.4518 0.7152 0.5638 0.364 Uiso 1 1 calc R U . . .
H48C H 0.4589 0.6675 0.5627 0.364 Uiso 1 1 calc R U . . .
C49 C 0.3834(3) 0.6810(5) 0.5303(5) 0.248(4) Uani 1 1 d G U . . .
C50 C 0.3708(4) 0.6521(4) 0.5667(6) 0.265(5) Uani 1 1 d G U . . .
H50A H 0.3893 0.6323 0.5786 0.318 Uiso 1 1 calc R U . . .
C51 C 0.3307(5) 0.6527(4) 0.5853(5) 0.273(5) Uani 1 1 d G U . . .
H51A H 0.3223 0.6333 0.6096 0.327 Uiso 1 1 calc R U . . .
C52 C 0.3032(3) 0.6822(5) 0.5675(6) 0.272(5) Uani 1 1 d G U . . .
H52A H 0.2763 0.6826 0.5800 0.326 Uiso 1 1 calc R U . . .
C53 C 0.3158(4) 0.7112(4) 0.5311(6) 0.271(5) Uani 1 1 d G U . . .
H53A H 0.2973 0.7309 0.5192 0.325 Uiso 1 1 calc R U . . .
C54 C 0.3559(5) 0.7106(4) 0.5125(5) 0.259(5) Uani 1 1 d G U . . .
H54A H 0.3643 0.7299 0.4882 0.311 Uiso 1 1 calc R U . . .
C55 C 0.3141(5) 0.5765(5) 0.2686(6) 0.220(7) Uani 1 1 d D U . . .
H55A H 0.2889 0.5776 0.2894 0.264 Uiso 1 1 calc R U . . .
C56 C 0.3088(5) 0.5419(5) 0.2257(6) 0.213(7) Uani 1 1 d D U . . .
H56A H 0.2858 0.5485 0.2039 0.320 Uiso 1 1 calc R U . . .
H56B H 0.3333 0.5403 0.2051 0.320 Uiso 1 1 calc R U . . .
H56C H 0.3041 0.5158 0.2423 0.320 Uiso 1 1 calc R U . . .
C57 C 0.3181(5) 0.6185(4) 0.2369(5) 0.204(6) Uani 1 1 d DG U . . .
C58 C 0.3480(4) 0.6333(5) 0.2033(5) 0.215(7) Uani 1 1 d G U . . .
H58A H 0.3679 0.6156 0.1901 0.259 Uiso 1 1 calc R U . . .
C59 C 0.3483(4) 0.6747(5) 0.1894(4) 0.264(9) Uani 1 1 d G U . . .
H59A H 0.3684 0.6846 0.1669 0.317 Uiso 1 1 calc R U . . .
C60 C 0.3186(6) 0.7012(3) 0.2092(6) 0.260(9) Uani 1 1 d G U . . .
H60A H 0.3188 0.7288 0.1999 0.311 Uiso 1 1 calc R U . . .
C61 C 0.2887(4) 0.6864(6) 0.2428(6) 0.426(18) Uani 1 1 d G U . . .
H61A H 0.2688 0.7041 0.2560 0.511 Uiso 1 1 calc R U . . .
C62 C 0.2884(4) 0.6450(6) 0.2567(5) 0.346(13) Uani 1 1 d G U . . .
H62A H 0.2683 0.6351 0.2792 0.415 Uiso 1 1 calc R U . . .
C63 C 0.0388(3) 0.4129(3) 0.4867(4) 0.106(2) Uani 1 1 d D U . . .
H63A H 0.0494 0.4233 0.4536 0.127 Uiso 1 1 calc R U . . .
C64 C -0.0019(3) 0.4355(3) 0.4966(4) 0.116(3) Uani 1 1 d D U . . .
H64A H -0.0215 0.4281 0.4704 0.174 Uiso 1 1 calc R U . . .
H64B H -0.0124 0.4280 0.5301 0.174 Uiso 1 1 calc R U . . .
H64C H 0.0027 0.4647 0.4956 0.174 Uiso 1 1 calc R U . . .
C65 C 0.0355(2) 0.36610(18) 0.4811(3) 0.128(3) Uani 1 1 d DG U . . .
C66 C 0.0451(3) 0.3474(3) 0.4341(3) 0.164(3) Uani 1 1 d G U . . .
H66A H 0.0557 0.3630 0.4069 0.197 Uiso 1 1 calc R U . . .
C67 C 0.0389(3) 0.3054(3) 0.4277(3) 0.186(4) Uani 1 1 d G U . . .
H67A H 0.0453 0.2929 0.3963 0.223 Uiso 1 1 calc R U . . .
C68 C 0.0231(3) 0.28205(19) 0.4683(4) 0.181(4) Uani 1 1 d G U . . .
H68A H 0.0189 0.2539 0.4640 0.217 Uiso 1 1 calc R U . . .
C69 C 0.0135(3) 0.3008(2) 0.5152(3) 0.173(4) Uani 1 1 d G U . . .
H69A H 0.0029 0.2851 0.5424 0.208 Uiso 1 1 calc R U . . .
C70 C 0.0197(3) 0.3428(3) 0.5216(3) 0.148(3) Uani 1 1 d G U . . .
H70A H 0.0133 0.3553 0.5530 0.178 Uiso 1 1 calc R U . . .
C71 C 0.0388(3) 0.5869(3) 0.2850(4) 0.110(2) Uani 1 1 d D U . . .
H71A H 0.0475 0.5753 0.3183 0.132 Uiso 1 1 calc R U . . .
C72 C -0.0023(3) 0.5663(3) 0.2693(5) 0.134(4) Uani 1 1 d D U . . .
H72A H -0.0232 0.5733 0.2941 0.201 Uiso 1 1 calc R U . . .
H72B H -0.0104 0.5759 0.2356 0.201 Uiso 1 1 calc R U . . .
H72C H 0.0012 0.5370 0.2683 0.201 Uiso 1 1 calc R U . . .
C73 C 0.0341(3) 0.63174(17) 0.2917(3) 0.137(3) Uani 1 1 d G U . . .
C74 C 0.0447(3) 0.6491(2) 0.3391(3) 0.177(3) Uani 1 1 d G U . . .
H74A H 0.0561 0.6328 0.3650 0.213 Uiso 1 1 calc R U . . .
C75 C 0.0384(3) 0.6908(2) 0.3477(3) 0.186(4) Uani 1 1 d G U . . .
H75A H 0.0455 0.7025 0.3795 0.224 Uiso 1 1 calc R U . . .
C76 C 0.0214(3) 0.71524(17) 0.3090(4) 0.182(4) Uani 1 1 d G U . . .
H76A H 0.0172 0.7432 0.3147 0.219 Uiso 1 1 calc R U . . .
C77 C 0.0108(3) 0.6979(2) 0.2615(3) 0.173(3) Uani 1 1 d G U . . .
H77A H -0.0006 0.7142 0.2356 0.207 Uiso 1 1 calc R U . . .
C78 C 0.0171(3) 0.6561(2) 0.2529(3) 0.152(3) Uani 1 1 d G U . . .
H78A H 0.0100 0.6445 0.2212 0.183 Uiso 1 1 calc R U . . .


_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
Zn1 O1 1.906(5) . ?
Zn1 O11 1.951(6) 3_655 ?
Zn1 O5 1.967(5) . ?
Zn1 O10 1.991(5) . ?
Zn2 O8 1.914(5) 8_454 ?
Zn2 O8 1.914(5) 7_554 ?
Zn2 O3 1.921(6) . ?
Zn2 O3 1.921(5) 2_565 ?
O1 C1 1.251(8) . ?
O2 C1 1.252(8) . ?
O3 C10 1.240(8) . ?
O4 C10 1.225(8) . ?
O5 C11 1.232(8) . ?
O6 C11 1.235(8) . ?
O7 C20 1.208(9) . ?
O8 C20 1.310(9) . ?
O8 Zn2 1.914(5) 7 ?
O9 C21 1.267(10) . ?
O10 C21 1.298(10) . ?
O11 C30 1.258(9) . ?
O11 Zn1 1.951(6) 4_565 ?
O12 C30 1.291(9) . ?
C1 C2 1.514(9) . ?
C2 C8 1.510(9) . ?
C2 C3 1.511(8) . ?
C2 C7 1.525(9) . ?
C3 C4 1.586(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.482(8) . ?
C4 C5 1.527(9) . ?
C4 H4A 0.9800 . ?
C5 C6 1.526(9) . ?
C5 C10 1.559(9) . ?
C5 C9 1.580(9) . ?
C6 C7 1.543(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.485(8) . ?
C8 C9 1.546(9) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.521(9) . ?
C12 C13 1.514(9) . ?
C12 C17 1.528(10) . ?
C12 C19 1.550(10) . ?
C13 C14 1.561(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N5 1.521(8) . ?
C14 C15 1.531(8) . ?
C14 H14A 0.9800 . ?
C15 C18 1.501(9) . ?
C15 C16 1.535(8) . ?
C15 C20 1.553(10) . ?
C16 C17 1.525(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N6 1.470(8) . ?
C17 H17A 0.9800 . ?
C18 C19 1.567(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C22 1.581(10) . ?
C22 C23 1.516(10) . ?
C22 C27 1.533(9) . ?
C22 C28 1.533(9) . ?
C23 N3 1.515(10) . ?
C23 C24 1.523(9) . ?
C23 H23A 0.9800 . ?
C24 C25 1.510(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C29 1.504(10) . ?
C25 C26 1.555(9) . ?
C25 C30 1.571(10) . ?
C26 C27 1.515(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.549(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N4 1.444(11) . ?
C29 H29A 0.9800 . ?
N2 C71 1.472(10) . ?
N2 H2A 0.8600 . ?
N1 C31 1.473(11) . ?
N1 H1A 0.8600 . ?
N4 C47 1.504(17) . ?
N4 H4B 0.8600 . ?
N3 C55 1.502(13) . ?
N3 H3C 0.8600 . ?
N5 C63 1.494(10) . ?
N5 H5A 0.8600 . ?
N6 C39 1.573(11) . ?
N6 H6C 0.8600 . ?
C31 C33 1.507(11) . ?
C31 C32 1.567(10) . ?
C31 H31A 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9300 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9300 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C41 1.441(11) . ?
C39 C40 1.508(11) . ?
C39 H39A 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C49 1.443(17) . ?
C47 C48 1.490(15) . ?
C47 H47A 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C56 1.585(14) . ?
C55 C57 1.595(13) . ?
C55 H55A 0.9800 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58A 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59A 0.9300 . ?
C60 C61 1.3900 . ?
C60 H60A 0.9300 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 C65 1.532(10) . ?
C63 C64 1.536(11) . ?
C63 H63A 0.9800 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C66 H66A 0.9300 . ?
C67 C68 1.3900 . ?
C67 H67A 0.9300 . ?
C68 C69 1.3900 . ?
C68 H68A 0.9300 . ?
C69 C70 1.3900 . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 C73 1.474(10) . ?
C71 C72 1.548(11) . ?
C71 H71A 0.9800 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74A 0.9300 . ?
C75 C76 1.3900 . ?
C75 H75A 0.9300 . ?
C76 C77 1.3900 . ?
C76 H76A 0.9300 . ?
C77 C78 1.3900 . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?

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
O1 Zn1 O11 113.5(3) . 3_655 ?
O1 Zn1 O5 114.3(2) . . ?
O11 Zn1 O5 101.6(3) 3_655 . ?
O1 Zn1 O10 106.8(2) . . ?
O11 Zn1 O10 109.99(19) 3_655 . ?
O5 Zn1 O10 110.7(3) . . ?
O8 Zn2 O8 108.2(4) 8_454 7_554 ?
O8 Zn2 O3 109.6(3) 8_454 . ?
O8 Zn2 O3 112.9(3) 7_554 . ?
O8 Zn2 O3 112.9(3) 8_454 2_565 ?
O8 Zn2 O3 109.6(3) 7_554 2_565 ?
O3 Zn2 O3 103.7(4) . 2_565 ?
C1 O1 Zn1 119.5(6) . . ?
C10 O3 Zn2 119.8(5) . . ?
C11 O5 Zn1 121.3(5) . . ?
C20 O8 Zn2 119.1(6) . 7 ?
C21 O10 Zn1 117.5(5) . . ?
C30 O11 Zn1 116.5(6) . 4_565 ?
O1 C1 O2 121.3(8) . . ?
O1 C1 C2 122.7(8) . . ?
O2 C1 C2 115.9(8) . . ?
C8 C2 C3 112.1(6) . . ?
C8 C2 C1 109.4(6) . . ?
C3 C2 C1 113.4(7) . . ?
C8 C2 C7 108.3(7) . . ?
C3 C2 C7 106.2(6) . . ?
C1 C2 C7 107.2(6) . . ?
C2 C3 C4 107.9(6) . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C5 115.3(6) . . ?
N2 C4 C3 108.9(6) . . ?
C5 C4 C3 110.8(6) . . ?
N2 C4 H4A 107.1 . . ?
C5 C4 H4A 107.1 . . ?
C3 C4 H4A 107.1 . . ?
C6 C5 C4 108.3(6) . . ?
C6 C5 C10 115.8(7) . . ?
C4 C5 C10 107.7(6) . . ?
C6 C5 C9 113.9(7) . . ?
C4 C5 C9 102.5(6) . . ?
C10 C5 C9 107.7(6) . . ?
C5 C6 C7 110.1(7) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C2 C7 C6 110.8(7) . . ?
C2 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C2 116.6(7) . . ?
N1 C8 C9 110.8(6) . . ?
C2 C8 C9 112.9(6) . . ?
N1 C8 H8A 105.1 . . ?
C2 C8 H8A 105.1 . . ?
C9 C8 H8A 105.1 . . ?
C8 C9 C5 107.5(6) . . ?
C8 C9 H9A 110.2 . . ?
C5 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
C5 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O4 C10 O3 125.7(7) . . ?
O4 C10 C5 116.9(8) . . ?
O3 C10 C5 117.4(7) . . ?
O5 C11 O6 120.7(7) . . ?
O5 C11 C12 122.3(8) . . ?
O6 C11 C12 116.8(7) . . ?
C13 C12 C11 112.6(6) . . ?
C13 C12 C17 111.2(7) . . ?
C11 C12 C17 114.1(6) . . ?
C13 C12 C19 104.1(7) . . ?
C11 C12 C19 105.1(7) . . ?
C17 C12 C19 108.9(6) . . ?
C12 C13 C14 109.5(6) . . ?
C12 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N5 C14 C15 112.8(6) . . ?
N5 C14 C13 108.0(5) . . ?
C15 C14 C13 109.0(6) . . ?
N5 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C18 C15 C14 110.7(6) . . ?
C18 C15 C16 112.5(6) . . ?
C14 C15 C16 103.8(6) . . ?
C18 C15 C20 111.0(7) . . ?
C14 C15 C20 110.1(6) . . ?
C16 C15 C20 108.5(6) . . ?
C17 C16 C15 109.0(6) . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N6 C17 C16 113.2(7) . . ?
N6 C17 C12 111.2(7) . . ?
C16 C17 C12 112.3(6) . . ?
N6 C17 H17A 106.6 . . ?
C16 C17 H17A 106.6 . . ?
C12 C17 H17A 106.6 . . ?
C15 C18 C19 110.4(7) . . ?
C15 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C15 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C12 C19 C18 109.2(7) . . ?
C12 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C12 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
O7 C20 O8 126.2(9) . . ?
O7 C20 C15 123.5(9) . . ?
O8 C20 C15 110.3(8) . . ?
O9 C21 O10 127.2(8) . . ?
O9 C21 C22 120.4(9) . . ?
O10 C21 C22 112.1(8) . . ?
C23 C22 C27 108.9(7) . . ?
C23 C22 C28 107.3(7) . . ?
C27 C22 C28 110.4(7) . . ?
C23 C22 C21 114.5(7) . . ?
C27 C22 C21 109.8(6) . . ?
C28 C22 C21 105.9(6) . . ?
N3 C23 C22 110.8(6) . . ?
N3 C23 C24 113.4(8) . . ?
C22 C23 C24 111.3(7) . . ?
N3 C23 H23A 107.0 . . ?
C22 C23 H23A 107.0 . . ?
C24 C23 H23A 107.0 . . ?
C25 C24 C23 108.9(7) . . ?
C25 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C29 C25 C24 110.0(7) . . ?
C29 C25 C26 108.5(8) . . ?
C24 C25 C26 109.2(8) . . ?
C29 C25 C30 111.0(7) . . ?
C24 C25 C30 106.4(6) . . ?
C26 C25 C30 111.8(6) . . ?
C27 C26 C25 111.5(6) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C22 108.0(6) . . ?
C26 C27 H27A 110.1 . . ?
C22 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
C22 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C22 C28 C29 110.6(7) . . ?
C22 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
N4 C29 C25 111.8(8) . . ?
N4 C29 C28 110.9(8) . . ?
C25 C29 C28 108.5(7) . . ?
N4 C29 H29A 108.5 . . ?
C25 C29 H29A 108.5 . . ?
C28 C29 H29A 108.5 . . ?
O11 C30 O12 127.5(8) . . ?
O11 C30 C25 115.6(8) . . ?
O12 C30 C25 116.9(8) . . ?
C71 N2 C4 117.4(7) . . ?
C71 N2 H2A 121.3 . . ?
C4 N2 H2A 121.3 . . ?
C31 N1 C8 117.5(8) . . ?
C31 N1 H1A 121.3 . . ?
C8 N1 H1A 121.3 . . ?
C29 N4 C47 119.6(12) . . ?
C29 N4 H4B 120.2 . . ?
C47 N4 H4B 120.2 . . ?
C55 N3 C23 116.7(9) . . ?
C55 N3 H3C 121.6 . . ?
C23 N3 H3C 121.6 . . ?
C63 N5 C14 113.8(6) . . ?
C63 N5 H5A 123.1 . . ?
C14 N5 H5A 123.1 . . ?
C17 N6 C39 115.6(7) . . ?
C17 N6 H6C 122.2 . . ?
C39 N6 H6C 122.2 . . ?
N1 C31 C33 108.3(7) . . ?
N1 C31 C32 108.6(8) . . ?
C33 C31 C32 117.1(7) . . ?
N1 C31 H31A 107.5 . . ?
C33 C31 H31A 107.5 . . ?
C32 C31 H31A 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 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C31 122.2(7) . . ?
C38 C33 C31 117.8(7) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C33 C38 H38A 120.0 . . ?
C41 C39 C40 120.2(9) . . ?
C41 C39 N6 109.7(7) . . ?
C40 C39 N6 101.9(9) . . ?
C41 C39 H39A 108.2 . . ?
C40 C39 H39A 108.2 . . ?
N6 C39 H39A 108.2 . . ?
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 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C39 122.6(7) . . ?
C46 C41 C39 117.4(7) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C49 C47 C48 111.8(14) . . ?
C49 C47 N4 108.3(13) . . ?
C48 C47 N4 112.6(15) . . ?
C49 C47 H47A 108.0 . . ?
C48 C47 H47A 108.0 . . ?
N4 C47 H47A 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C47 131.7(16) . . ?
C54 C49 C47 108.3(16) . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C49 C54 H54A 120.0 . . ?
N3 C55 C56 112.3(12) . . ?
N3 C55 C57 114.0(12) . . ?
C56 C55 C57 105.1(12) . . ?
N3 C55 H55A 108.4 . . ?
C56 C55 H55A 108.4 . . ?
C57 C55 H55A 108.4 . . ?
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 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 C55 132.2(15) . . ?
C62 C57 C55 106.7(15) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C57 C62 H62A 120.0 . . ?
N5 C63 C65 110.2(8) . . ?
N5 C63 C64 111.2(7) . . ?
C65 C63 C64 115.5(7) . . ?
N5 C63 H63A 106.4 . . ?
C65 C63 H63A 106.4 . . ?
C64 C63 H63A 106.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C70 120.0 . . ?
C66 C65 C63 120.1(6) . . ?
C70 C65 C63 119.7(6) . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66A 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68A 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C65 C70 H70A 120.0 . . ?
N2 C71 C73 113.9(9) . . ?
N2 C71 C72 107.1(8) . . ?
C73 C71 C72 111.6(9) . . ?
N2 C71 H71A 108.0 . . ?
C73 C71 H71A 108.0 . . ?
C72 C71 H71A 108.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C71 118.5(6) . . ?
C78 C73 C71 121.3(6) . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75A 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76A 120.0 . . ?
C77 C76 H76A 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77A 120.0 . . ?
C76 C77 H77A 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78A 120.0 . . ?
C73 C78 H78A 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O7 0.86 2.34 2.868(9) 120.0 7_554
N4 H4B O9 0.86 2.37 2.925(13) 122.6 4_565
N3 H3C O12 0.86 2.33 2.891(10) 123.3 3_655
N5 H5A O4 0.86 2.42 2.905(8) 116.6 8_455
C31 H31A O6 0.98 2.38 3.336(13) 164.2 .
C39 H39A O2 0.98 2.39 3.321(13) 159.0 .
C48 H48A O9 0.96 2.62 3.348(17) 132.8 4_565
C72 H72B O7 0.96 2.44 3.210(14) 136.7 7_554

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.039



_chemical_properties_physical    ', Moisture-sensitive'
