# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_EE_BPHDZnBr4_RTP
_database_code_depnum_ccdc_archive 'CCDC 2402167'
loop_
_audit_author_name
_audit_author_address
'Yongju Bai'
;Nanchang University
China
;
_audit_update_record             
;
2024-11-12 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 N4 O2, Br4 Zn'
_chemical_formula_sum            'C16 H28 Br4 N4 O2 Zn'
_chemical_formula_weight         693.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn Br'
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'
Br Br -0.6763 1.2805 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.8689(5)
_cell_length_b                   10.2058(2)
_cell_length_c                   20.2127(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.232(2)
_cell_angle_gamma                90
_cell_volume                     5038.60(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17670
_cell_measurement_temperature    297.98(10)
_cell_measurement_theta_max      76.3450
_cell_measurement_theta_min      2.3360
_shelx_estimated_absorpt_T_max   0.469
_shelx_estimated_absorpt_T_min   0.268
_exptl_absorpt_coefficient_mu    8.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34496
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.626
_diffrn_reflns_theta_min         3.619
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00 100.00   0.50    0.10    --  108.36 -94.00 -90.00  106
  2  ω     70.00 104.00   0.50    0.10    --  108.36-125.00  30.00   68
  3  ω     44.00  70.00   0.50    0.10    --  108.36-125.00  90.00   52
  4  ω     55.00 105.00   0.50    0.10    --  108.36 -94.00 150.00  100
  5  ω     42.00  67.00   0.50    0.10    --  108.36 -61.00  90.00   50
  6  ω     46.00  72.00   0.50    0.10    --  108.36 -61.00  30.00   52
  7  ω     78.00 104.00   0.50    0.10    --  108.36 -77.00 -90.00   52
  8  ω     49.00  75.00   0.50    0.10    --  108.36 -77.00 -90.00   52
  9  ω     35.00  72.00   0.50    0.10    --  108.36 -61.00-150.00   74
 10  ω     35.00 106.00   0.50    0.10    --  108.36 -77.00-180.00  142
 11  ω     39.00  70.00   0.50    0.10    --  108.36 -61.00  60.00   62
 12  ω     37.00 119.00   0.50    0.11    --   45.20  44.00  -3.00  164
 13  ω    -13.00  12.00   0.50    0.11    --   45.20 -44.00-154.00   50
 14  ω    -19.00  28.00   0.50    0.11    --   45.20 -19.00-150.00   94
 15  ω     96.00 178.00   0.50    0.10    --  108.36  44.00  -3.00  164
 16  ω    -24.00  32.00   0.50    0.11    --  -45.20  19.00 150.00  112
 17  ω    -69.00 -28.00   0.50    0.10    -- -102.00  61.00  30.00   82
 18  ω    -68.00 -28.00   0.50    0.10    -- -102.00  61.00   0.00   80
 19  ω    -36.00  19.00   0.50    0.11    --  -45.20  44.00  -3.00  110
 20  ω    -64.00 -32.00   0.50    0.10    -- -102.00  61.00-150.00   64
 21  ω    -69.00 -29.00   0.50    0.10    -- -102.00  61.00-180.00   80
 22  ω   -154.00-129.00   0.50    0.10    -- -102.00 -44.00-154.00   50
 23  ω   -175.00-126.00   0.50    0.10    -- -102.00 -61.00 -60.00   98
 24  ω   -113.00 -84.00   0.50    0.10    -- -102.00 -61.00 -60.00   58
 25  ω   -111.00 -32.00   0.50    0.11    --  -45.20 -44.00-154.00  158
 26  ω   -106.00 -67.00   0.50    0.10    -- -102.00 125.00  60.00   78
 27  ω    -62.00 -36.00   0.50    0.10    -- -102.00 125.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0084680000
_diffrn_orient_matrix_UB_12      0.0155128000
_diffrn_orient_matrix_UB_13      0.0715667000
_diffrn_orient_matrix_UB_21      -0.0527089000
_diffrn_orient_matrix_UB_22      -0.0824469000
_diffrn_orient_matrix_UB_23      -0.0265500000
_diffrn_orient_matrix_UB_31      0.0335597000
_diffrn_orient_matrix_UB_32      -0.1254939000
_diffrn_orient_matrix_UB_33      0.0262864000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7681
_reflns_number_total             9960
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9960
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0826
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C31-C30 = C32-C31 = C30-C29 = C28-C29 = C15-C16 = C15-C14 = C13-C14 = C13-C12
 = C4-C5 = C2-C1 = C3-C2 = C4-C3 = C20-C21 = C19-C20 = C19-C18 = C18-C17
 1.54 with sigma of 0.01
 Br1B-Zn1 \\sim Br1A-Zn1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Br1B, Br1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(Br1B)=1-FVAR(1)
 Sof(Br1A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 N4(H4), N5(HB), N1(H1), N8(HC)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C29(HH,HI), C5(H5A,H5B), C21(HJ,HK), C16(H16A,H16B), C1(H1A,
 H1B), C14(H14A,H14B), C17(HL,HM), C2(H2A,H2B), C15(H15A,H15B), C30(HN,HO),
 C13(H13A,H13B), C3(H3A,H3B), C31(HP,HQ), C4(H4A,H4B), C20(HR,HS), C28(HT,HU),
 C32(HV,HW), C18(HX,HY), C19(HZ,H5)
6.c Aromatic/amide H refined with riding coordinates:
 N7(H), N6(HA), N2(H2), N3(H3), C24(HD), C23(HE), C8(H8), C10(H10), C9(H9),
 C7(H7), C25(HF), C26(HG)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br4 Br 0.03459(4) 0.18995(14) 0.16017(6) 0.0653(3) Uani 1 1 d . . . . .
Br7 Br 0.47681(4) 0.73491(15) 0.13916(6) 0.0702(4) Uani 1 1 d . . . . .
Br3 Br 0.18090(5) 0.02242(15) 0.21482(7) 0.0731(4) Uani 1 1 d . . . . .
Br8 Br 0.33827(5) 0.53406(13) 0.07627(6) 0.0704(3) Uani 1 1 d . . . . .
Br5 Br 0.41185(5) 0.58464(16) 0.27403(6) 0.0784(4) Uani 1 1 d . . . . .
Br6 Br 0.34158(6) 0.88347(14) 0.15799(9) 0.0856(4) Uani 1 1 d . . . . .
Zn1 Zn 0.12370(5) 0.17128(15) 0.25072(8) 0.0609(4) Uani 1 1 d D . . . .
Zn2 Zn 0.39328(5) 0.68562(15) 0.16119(7) 0.0556(3) Uani 1 1 d . . . . .
Br2 Br 0.11409(5) 0.08137(18) 0.35644(6) 0.0869(5) Uani 1 1 d . . . . .
Br1B Br 0.16659(16) 0.3762(5) 0.2523(7) 0.087(3) Uani 0.447(18) 1 d D U P A 2
O3 O 0.3239(2) 0.2736(7) 0.5052(3) 0.0522(16) Uani 1 1 d . U . . .
O4 O 0.3282(2) 0.2196(7) 0.1592(3) 0.0487(15) Uani 1 1 d . U . . .
O1 O 0.1683(2) -0.1769(8) 0.6817(3) 0.0565(18) Uani 1 1 d . U . . .
O2 O 0.1681(2) -0.2673(8) 0.3302(3) 0.0538(17) Uani 1 1 d . U . . .
N4 N 0.0738(3) -0.3045(9) 0.2245(4) 0.0556(18) Uani 1 1 d . U . . .
H4 H 0.110932 -0.309638 0.222018 0.067 Uiso 1 1 calc R U . . .
N7 N 0.4203(3) 0.2358(9) 0.2048(4) 0.0556(19) Uani 1 1 d . U . . .
H H 0.448776 0.238420 0.241747 0.067 Uiso 1 1 calc R U . . .
N6 N 0.2373(3) 0.2054(9) 0.4786(4) 0.0515(18) Uani 1 1 d . U . . .
HA H 0.209123 0.166201 0.450562 0.062 Uiso 1 1 calc R U . . .
N5 N 0.2383(3) 0.2514(9) 0.5447(4) 0.0549(18) Uani 1 1 d . U . . .
HB H 0.277025 0.258245 0.573232 0.066 Uiso 1 1 calc R U . . .
N2 N 0.2593(3) -0.2048(10) 0.7174(4) 0.0588(19) Uani 1 1 d . U . . .
H2 H 0.288239 -0.210381 0.705544 0.071 Uiso 1 1 calc R U . . .
N1 N 0.2635(3) -0.2063(9) 0.7897(4) 0.0530(17) Uani 1 1 d . U . . .
H1 H 0.227034 -0.220675 0.793212 0.064 Uiso 1 1 calc R U . B 1
N3 N 0.0774(3) -0.3012(10) 0.2960(4) 0.062(2) Uani 1 1 d . U . . .
H3 H 0.048985 -0.315843 0.308027 0.075 Uiso 1 1 calc R U . . .
N8 N 0.4251(3) 0.2407(9) 0.1366(4) 0.0565(18) Uani 1 1 d . U . . .
HC H 0.389729 0.267332 0.103157 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2097(3) -0.1946(11) 0.6679(5) 0.052(2) Uani 1 1 d . U . . .
C24 C 0.3239(4) 0.2153(10) 0.3701(5) 0.0482(19) Uani 1 1 d . U . . .
HD H 0.356177 0.240207 0.404657 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2802(3) 0.1939(10) 0.3896(4) 0.0467(19) Uani 1 1 d . U . . .
HE H 0.248236 0.159210 0.358172 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3692(3) 0.2269(10) 0.2097(4) 0.0462(18) Uani 1 1 d . U . . .
C8 C 0.1667(4) -0.2206(11) 0.5413(5) 0.052(2) Uani 1 1 d . U . . .
H8 H 0.133026 -0.216398 0.548420 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2835(3) 0.2264(10) 0.4617(4) 0.0477(19) Uani 1 1 d . U . . .
C10 C 0.1235(4) -0.2614(11) 0.4162(5) 0.056(2) Uani 1 1 d . U . . .
H10 H 0.089565 -0.267862 0.422421 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1262(3) -0.2748(11) 0.3448(4) 0.052(2) Uani 1 1 d . U . . .
C9 C 0.1676(4) -0.2404(11) 0.4723(4) 0.052(2) Uani 1 1 d . U . . .
H9 H 0.201446 -0.238575 0.465608 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2119(4) -0.2077(11) 0.5960(5) 0.054(2) Uani 1 1 d . U . . .
H7 H 0.245678 -0.206942 0.589075 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3249(3) 0.2028(10) 0.3005(5) 0.0462(19) Uani 1 1 d . U . . .
HF H 0.293386 0.174265 0.265753 0.055 Uiso 1 1 calc R U . . .
C26 C 0.3693(4) 0.2304(10) 0.2831(5) 0.051(2) Uani 1 1 d . U . . .
HG H 0.401500 0.252639 0.318428 0.061 Uiso 1 1 calc R U . . .
C12 C 0.0430(4) -0.4265(12) 0.1916(5) 0.064(2) Uani 1 1 d D U . . .
H12A H 0.006461 -0.425164 0.194988 0.076 Uiso 1 1 calc R U . . .
H12B H 0.061868 -0.503648 0.215884 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4474(4) 0.1092(12) 0.0445(5) 0.076(3) Uani 1 1 d D U . . .
HH H 0.412724 0.128126 0.008499 0.091 Uiso 1 1 calc R U . . .
HI H 0.459751 0.024043 0.034507 0.091 Uiso 1 1 calc R U . . .
C5 C 0.2852(4) -0.0770(12) 0.8231(5) 0.063(2) Uani 1 1 d D U . C 1
H5A H 0.260444 -0.007181 0.799778 0.076 Uiso 1 1 calc R U . C 1
H5B H 0.320606 -0.059839 0.818027 0.076 Uiso 1 1 calc R U . C 1
C21 C 0.2153(4) 0.3860(14) 0.5410(6) 0.075(3) Uani 1 1 d D U . . .
HJ H 0.231638 0.442358 0.514631 0.090 Uiso 1 1 calc R U . . .
HK H 0.223986 0.421580 0.587859 0.090 Uiso 1 1 calc R U . . .
C16 C 0.0478(5) -0.1820(13) 0.1894(5) 0.068(2) Uani 1 1 d D U . . .
H16A H 0.069828 -0.107230 0.211775 0.082 Uiso 1 1 calc R U . . .
H16B H 0.011841 -0.172508 0.193871 0.082 Uiso 1 1 calc R U . . .
C1 C 0.2998(4) -0.3172(12) 0.8242(4) 0.061(2) Uani 1 1 d D U . C 1
H1A H 0.335590 -0.305589 0.819440 0.073 Uiso 1 1 calc R U . C 1
H1B H 0.284510 -0.398827 0.801531 0.073 Uiso 1 1 calc R U . C 1
C14 C 0.0120(4) -0.3075(10) 0.0756(5) 0.071(3) Uani 1 1 d D U . . .
H14A H 0.012012 -0.310855 0.027671 0.086 Uiso 1 1 calc R U . . .
H14B H -0.025661 -0.303923 0.074704 0.086 Uiso 1 1 calc R U . . .
C17 C 0.2134(4) 0.1579(14) 0.5817(5) 0.072(3) Uani 1 1 d D U . . .
HL H 0.222883 0.184001 0.630377 0.086 Uiso 1 1 calc R U . . .
HM H 0.228505 0.071309 0.580466 0.086 Uiso 1 1 calc R U . . .
C2 C 0.3054(5) -0.3235(11) 0.9015(4) 0.070(3) Uani 1 1 d D U . C 1
H2A H 0.329772 -0.394674 0.923915 0.084 Uiso 1 1 calc R U . C 1
H2B H 0.269958 -0.339876 0.906479 0.084 Uiso 1 1 calc R U . C 1
C15 C 0.0426(5) -0.1851(11) 0.1118(5) 0.073(3) Uani 1 1 d D U . . .
H15A H 0.078863 -0.183680 0.107483 0.087 Uiso 1 1 calc R U . . .
H15B H 0.023171 -0.107592 0.088827 0.087 Uiso 1 1 calc R U . . .
C30 C 0.4895(5) 0.2136(11) 0.0426(7) 0.084(3) Uani 1 1 d D U . . .
HN H 0.525153 0.191122 0.075481 0.100 Uiso 1 1 calc R U . . .
HO H 0.492481 0.218167 -0.003943 0.100 Uiso 1 1 calc R U . . .
C13 C 0.0398(5) -0.4304(11) 0.1150(4) 0.070(3) Uani 1 1 d D U . . .
H13A H 0.019281 -0.507245 0.092775 0.084 Uiso 1 1 calc R U . . .
H13B H 0.076405 -0.437463 0.112329 0.084 Uiso 1 1 calc R U . . .
C3 C 0.3285(5) -0.1933(10) 0.9365(5) 0.075(3) Uani 1 1 d D U . C 1
H3A H 0.364726 -0.179442 0.933373 0.090 Uiso 1 1 calc R U . C 1
H3B H 0.331780 -0.196361 0.985666 0.090 Uiso 1 1 calc R U . C 1
C31 C 0.4709(6) 0.3460(12) 0.0622(6) 0.087(3) Uani 1 1 d D U . . .
HP H 0.435451 0.368291 0.028746 0.105 Uiso 1 1 calc R U . . .
HQ H 0.496746 0.413299 0.059970 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2909(5) -0.0797(11) 0.9007(5) 0.068(3) Uani 1 1 d D U . C 1
H4A H 0.255166 -0.090881 0.905815 0.082 Uiso 1 1 calc R U . C 1
H4B H 0.306190 0.002545 0.922559 0.082 Uiso 1 1 calc R U . C 1
C20 C 0.1530(4) 0.3827(14) 0.5054(7) 0.090(3) Uani 1 1 d D U . . .
HR H 0.138108 0.469987 0.504843 0.108 Uiso 1 1 calc R U . . .
HS H 0.144344 0.353301 0.457294 0.108 Uiso 1 1 calc R U . . .
C28 C 0.4392(5) 0.1054(13) 0.1160(5) 0.066(2) Uani 1 1 d D U . . .
HT H 0.409853 0.044855 0.114258 0.079 Uiso 1 1 calc R U . . .
HU H 0.472372 0.074077 0.151006 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4668(5) 0.3422(13) 0.1364(5) 0.072(3) Uani 1 1 d D U . . .
HV H 0.502031 0.319891 0.170304 0.086 Uiso 1 1 calc R U . . .
HW H 0.455763 0.427203 0.148534 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1512(4) 0.1514(13) 0.5492(6) 0.085(3) Uani 1 1 d D U . . .
HX H 0.136264 0.096297 0.577632 0.101 Uiso 1 1 calc R U . . .
HY H 0.141230 0.113705 0.502673 0.101 Uiso 1 1 calc R U . . .
C19 C 0.1276(5) 0.2899(13) 0.5451(7) 0.092(3) Uani 1 1 d D U . . .
HZ H 0.088334 0.286641 0.521747 0.110 Uiso 1 1 calc R U . . .
H5 H 0.134311 0.323139 0.592105 0.110 Uiso 1 1 calc R U . . .
Br1A Br 0.16108(18) 0.3825(3) 0.2973(7) 0.099(3) Uani 0.553(18) 1 d D U P A 1


_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
Br4 Zn1 2.4332(17) . ?
Br7 Zn2 2.3987(16) . ?
Br3 Zn1 2.3941(19) . ?
Br8 Zn2 2.3990(18) . ?
Br5 Zn2 2.4026(19) . ?
Br6 Zn2 2.411(2) . ?
Zn1 Br2 2.413(2) . ?
Zn1 Br1B 2.363(4) . ?
Zn1 Br1A 2.423(5) . ?
O3 C22 1.220(10) . ?
O4 C27 1.207(10) . ?
O1 C6 1.205(10) . ?
O2 C11 1.216(10) . ?
N4 H4 0.9800 . ?
N4 N3 1.417(10) . ?
N4 C12 1.509(14) . ?
N4 C16 1.485(14) . ?
N7 H 0.8600 . ?
N7 N8 1.427(10) . ?
N7 C27 1.360(11) . ?
N6 HA 0.8600 . ?
N6 N5 1.407(10) . ?
N6 C22 1.365(10) . ?
N5 HB 0.9800 . ?
N5 C21 1.488(15) . ?
N5 C17 1.485(13) . ?
N2 H2 0.8600 . ?
N2 N1 1.430(10) . ?
N2 C6 1.345(11) . ?
N1 H1 0.9800 . ?
N1 C5 1.505(14) . ?
N1 C1 1.489(13) . ?
N3 H3 0.8600 . ?
N3 C11 1.349(11) . ?
N8 HC 0.9800 . ?
N8 C28 1.521(14) . ?
N8 C32 1.497(14) . ?
C6 C7 1.479(12) . ?
C24 HD 0.9300 . ?
C24 C23 1.332(11) . ?
C24 C25 1.421(12) . ?
C23 HE 0.9300 . ?
C23 C22 1.471(12) . ?
C27 C26 1.482(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.416(12) . ?
C8 C7 1.325(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.475(12) . ?
C10 C9 1.333(12) . ?
C9 H9 0.9300 . ?
C7 H7 0.9300 . ?
C25 HF 0.9300 . ?
C25 C26 1.338(12) . ?
C26 HG 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.524(8) . ?
C29 HH 0.9700 . ?
C29 HI 0.9700 . ?
C29 C30 1.534(9) . ?
C29 C28 1.528(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.527(8) . ?
C21 HJ 0.9700 . ?
C21 HK 0.9700 . ?
C21 C20 1.533(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.528(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.521(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.530(9) . ?
C14 C13 1.531(9) . ?
C17 HL 0.9700 . ?
C17 HM 0.9700 . ?
C17 C18 1.526(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.531(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C30 HN 0.9700 . ?
C30 HO 0.9700 . ?
C30 C31 1.529(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.534(9) . ?
C31 HP 0.9700 . ?
C31 HQ 0.9700 . ?
C31 C32 1.538(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 HR 0.9700 . ?
C20 HS 0.9700 . ?
C20 C19 1.523(9) . ?
C28 HT 0.9700 . ?
C28 HU 0.9700 . ?
C32 HV 0.9700 . ?
C32 HW 0.9700 . ?
C18 HX 0.9700 . ?
C18 HY 0.9700 . ?
C18 C19 1.530(9) . ?
C19 HZ 0.9700 . ?
C19 H5 0.9700 . ?

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
Br3 Zn1 Br4 110.41(7) . . ?
Br3 Zn1 Br2 106.34(7) . . ?
Br3 Zn1 Br1A 118.4(2) . . ?
Br2 Zn1 Br4 110.33(7) . . ?
Br2 Zn1 Br1A 98.0(4) . . ?
Br1B Zn1 Br4 105.38(18) . . ?
Br1B Zn1 Br3 103.4(3) . . ?
Br1B Zn1 Br2 120.6(4) . . ?
Br1A Zn1 Br4 112.37(12) . . ?
Br7 Zn2 Br8 111.14(7) . . ?
Br7 Zn2 Br5 110.83(7) . . ?
Br7 Zn2 Br6 110.18(7) . . ?
Br8 Zn2 Br5 106.78(7) . . ?
Br8 Zn2 Br6 109.13(7) . . ?
Br5 Zn2 Br6 108.69(7) . . ?
N3 N4 H4 108.5 . . ?
N3 N4 C12 108.4(8) . . ?
N3 N4 C16 109.6(8) . . ?
C12 N4 H4 108.5 . . ?
C16 N4 H4 108.5 . . ?
C16 N4 C12 113.2(8) . . ?
N8 N7 H 121.0 . . ?
C27 N7 H 121.0 . . ?
C27 N7 N8 118.0(7) . . ?
N5 N6 HA 121.9 . . ?
C22 N6 HA 121.9 . . ?
C22 N6 N5 116.1(7) . . ?
N6 N5 HB 106.2 . . ?
N6 N5 C21 112.2(8) . . ?
N6 N5 C17 112.8(8) . . ?
C21 N5 HB 106.2 . . ?
C17 N5 HB 106.2 . . ?
C17 N5 C21 112.7(8) . . ?
N1 N2 H2 120.2 . . ?
C6 N2 H2 120.2 . . ?
C6 N2 N1 119.6(7) . . ?
N2 N1 H1 109.0 . . ?
N2 N1 C5 109.9(8) . . ?
N2 N1 C1 108.1(7) . . ?
C5 N1 H1 109.0 . . ?
C1 N1 H1 109.0 . . ?
C1 N1 C5 111.8(7) . . ?
N4 N3 H3 120.6 . . ?
C11 N3 N4 118.7(7) . . ?
C11 N3 H3 120.6 . . ?
N7 N8 HC 108.4 . . ?
N7 N8 C28 109.8(7) . . ?
N7 N8 C32 108.7(8) . . ?
C28 N8 HC 108.4 . . ?
C32 N8 HC 108.4 . . ?
C32 N8 C28 113.0(8) . . ?
O1 C6 N2 122.8(8) . . ?
O1 C6 C7 124.4(8) . . ?
N2 C6 C7 112.8(7) . . ?
C23 C24 HD 117.6 . . ?
C23 C24 C25 124.8(9) . . ?
C25 C24 HD 117.6 . . ?
C24 C23 HE 120.7 . . ?
C24 C23 C22 118.5(8) . . ?
C22 C23 HE 120.7 . . ?
O4 C27 N7 123.0(8) . . ?
O4 C27 C26 124.0(8) . . ?
N7 C27 C26 113.0(8) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.7(8) . . ?
O3 C22 N6 119.7(8) . . ?
O3 C22 C23 124.0(7) . . ?
N6 C22 C23 116.3(8) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 123.0(8) . . ?
O2 C11 N3 122.1(8) . . ?
O2 C11 C10 124.4(8) . . ?
N3 C11 C10 113.5(8) . . ?
C8 C9 H9 117.5 . . ?
C10 C9 C8 125.0(9) . . ?
C10 C9 H9 117.5 . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(8) . . ?
C8 C7 H7 119.3 . . ?
C24 C25 HF 118.7 . . ?
C26 C25 C24 122.6(9) . . ?
C26 C25 HF 118.7 . . ?
C27 C26 HG 118.7 . . ?
C25 C26 C27 122.7(9) . . ?
C25 C26 HG 118.7 . . ?
N4 C12 H12A 110.0 . . ?
N4 C12 H12B 110.0 . . ?
N4 C12 C13 108.3(9) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
HH C29 HI 108.0 . . ?
C30 C29 HH 109.4 . . ?
C30 C29 HI 109.4 . . ?
C28 C29 HH 109.4 . . ?
C28 C29 HI 109.4 . . ?
C28 C29 C30 111.2(9) . . ?
N1 C5 H5A 109.7 . . ?
N1 C5 H5B 109.7 . . ?
N1 C5 C4 109.9(9) . . ?
H5A C5 H5B 108.2 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
N5 C21 HJ 109.6 . . ?
N5 C21 HK 109.6 . . ?
N5 C21 C20 110.1(10) . . ?
HJ C21 HK 108.1 . . ?
C20 C21 HJ 109.6 . . ?
C20 C21 HK 109.6 . . ?
N4 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
N4 C16 C15 110.3(9) . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.3(8) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C15 C14 C13 109.9(9) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
N5 C17 HL 109.1 . . ?
N5 C17 HM 109.1 . . ?
N5 C17 C18 112.5(9) . . ?
HL C17 HM 107.8 . . ?
C18 C17 HL 109.1 . . ?
C18 C17 HM 109.1 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C1 C2 C3 109.2(9) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C16 C15 C14 111.4(9) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C29 C30 HN 110.0 . . ?
C29 C30 HO 110.0 . . ?
HN C30 HO 108.3 . . ?
C31 C30 C29 108.7(9) . . ?
C31 C30 HN 110.0 . . ?
C31 C30 HO 110.0 . . ?
C12 C13 C14 111.5(9) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.4(9) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C30 C31 HP 109.4 . . ?
C30 C31 HQ 109.4 . . ?
C30 C31 C32 111.0(10) . . ?
HP C31 HQ 108.0 . . ?
C32 C31 HP 109.4 . . ?
C32 C31 HQ 109.4 . . ?
C5 C4 C3 109.2(9) . . ?
C5 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C21 C20 HR 109.7 . . ?
C21 C20 HS 109.7 . . ?
HR C20 HS 108.2 . . ?
C19 C20 C21 109.6(10) . . ?
C19 C20 HR 109.7 . . ?
C19 C20 HS 109.7 . . ?
N8 C28 C29 110.9(9) . . ?
N8 C28 HT 109.5 . . ?
N8 C28 HU 109.5 . . ?
C29 C28 HT 109.5 . . ?
C29 C28 HU 109.5 . . ?
HT C28 HU 108.1 . . ?
N8 C32 C31 107.5(10) . . ?
N8 C32 HV 110.2 . . ?
N8 C32 HW 110.2 . . ?
C31 C32 HV 110.2 . . ?
C31 C32 HW 110.2 . . ?
HV C32 HW 108.5 . . ?
C17 C18 HX 109.8 . . ?
C17 C18 HY 109.8 . . ?
C17 C18 C19 109.2(10) . . ?
HX C18 HY 108.3 . . ?
C19 C18 HX 109.8 . . ?
C19 C18 HY 109.8 . . ?
C20 C19 C18 111.7(10) . . ?
C20 C19 HZ 109.3 . . ?
C20 C19 H5 109.3 . . ?
C18 C19 HZ 109.3 . . ?
C18 C19 H5 109.3 . . ?
HZ C19 H5 107.9 . . ?

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
_geom_hbond_publ_flag
N4 H4 O1 0.98 1.92 2.857(9) 159.1 4 yes
N5 HB O4 0.98 1.82 2.704(9) 148.5 4_566 yes
N1 H1 O2 0.98 1.91 2.856(9) 161.7 4_556 yes

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
O4 C27 C26 C25 12.1(17) . . . . ?
O1 C6 C7 C8 -10.4(19) . . . . ?
N4 N3 C11 O2 -7.8(17) . . . . ?
N4 N3 C11 C10 174.3(10) . . . . ?
N4 C12 C13 C14 -57.6(11) . . . . ?
N4 C16 C15 C14 54.8(12) . . . . ?
N7 N8 C28 C29 -177.2(8) . . . . ?
N7 N8 C32 C31 -179.6(8) . . . . ?
N7 C27 C26 C25 -169.4(10) . . . . ?
N6 N5 C21 C20 71.8(11) . . . . ?
N6 N5 C17 C18 -72.4(12) . . . . ?
N5 N6 C22 O3 5.4(15) . . . . ?
N5 N6 C22 C23 -172.4(9) . . . . ?
N5 C21 C20 C19 57.0(13) . . . . ?
N5 C17 C18 C19 -53.7(13) . . . . ?
N2 N1 C5 C4 -178.8(7) . . . . ?
N2 N1 C1 C2 -179.7(8) . . . . ?
N2 C6 C7 C8 169.5(11) . . . . ?
N1 N2 C6 O1 5.6(17) . . . . ?
N1 N2 C6 C7 -174.3(9) . . . . ?
N1 C5 C4 C3 57.3(12) . . . . ?
N1 C1 C2 C3 -58.2(12) . . . . ?
N3 N4 C12 C13 -179.4(8) . . . . ?
N3 N4 C16 C15 -178.9(8) . . . . ?
N8 N7 C27 O4 1.9(16) . . . . ?
N8 N7 C27 C26 -176.6(9) . . . . ?
C6 N2 N1 C5 -105.7(11) . . . . ?
C6 N2 N1 C1 132.0(10) . . . . ?
C24 C23 C22 O3 0.9(16) . . . . ?
C24 C23 C22 N6 178.6(10) . . . . ?
C24 C25 C26 C27 -175.3(10) . . . . ?
C23 C24 C25 C26 177.3(11) . . . . ?
C27 N7 N8 C28 -98.7(10) . . . . ?
C27 N7 N8 C32 137.3(10) . . . . ?
C22 N6 N5 C21 93.1(10) . . . . ?
C22 N6 N5 C17 -138.4(9) . . . . ?
C11 C10 C9 C8 176.8(11) . . . . ?
C9 C8 C7 C6 -176.5(11) . . . . ?
C9 C10 C11 O2 -0.5(19) . . . . ?
C9 C10 C11 N3 177.3(11) . . . . ?
C7 C8 C9 C10 175.9(12) . . . . ?
C25 C24 C23 C22 -172.6(10) . . . . ?
C12 N4 N3 C11 132.9(10) . . . . ?
C12 N4 C16 C15 -57.7(11) . . . . ?
C29 C30 C31 C32 60.6(14) . . . . ?
C5 N1 C1 C2 59.1(11) . . . . ?
C21 N5 C17 C18 56.0(12) . . . . ?
C21 C20 C19 C18 -57.7(14) . . . . ?
C16 N4 N3 C11 -103.1(11) . . . . ?
C16 N4 C12 C13 58.7(10) . . . . ?
C1 N1 C5 C4 -58.6(10) . . . . ?
C1 C2 C3 C4 58.5(13) . . . . ?
C17 N5 C21 C20 -56.8(12) . . . . ?
C17 C18 C19 C20 55.4(13) . . . . ?
C2 C3 C4 C5 -58.3(13) . . . . ?
C15 C14 C13 C12 56.8(12) . . . . ?
C30 C29 C28 N8 53.6(12) . . . . ?
C30 C31 C32 N8 -61.1(13) . . . . ?
C13 C14 C15 C16 -54.5(13) . . . . ?
C28 N8 C32 C31 58.3(11) . . . . ?
C28 C29 C30 C31 -56.1(13) . . . . ?
C32 N8 C28 C29 -55.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.201
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# 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_EE_BPHDZnBr4_LTP
_database_code_depnum_ccdc_archive 'CCDC 2402168'
loop_
_audit_author_name
_audit_author_address
'Yongju Bai'
;Nanchang University
China
;
_audit_update_record             
;
2024-11-12 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H28 N4 O2, Br4 Zn'
_chemical_formula_sum            'C16 H28 Br4 N4 O2 Zn'
_chemical_formula_weight         693.43
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1213(2)
_cell_length_b                   20.2424(3)
_cell_length_c                   25.7250(5)
_cell_angle_alpha                70.636(2)
_cell_angle_beta                 86.5060(10)
_cell_angle_gamma                89.6140(10)
_cell_volume                     4962.63(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    41903
_cell_measurement_temperature    233.14
_cell_measurement_theta_max      73.9040
_cell_measurement_theta_min      2.3070
_shelx_estimated_absorpt_T_max   0.464
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    9.067
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            84491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         1.824
_diffrn_ambient_temperature      233.14
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14654
_reflns_number_total             17445
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         17445
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1235P)²+27.3856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2052
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 Br5-Zn2 \\sim Br5A-Zn2
 with sigma of 0.02
 Zn1-Br3A \\sim Zn1-Br3B
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Br3A \\sim Br4 \\sim Br2 \\sim Br1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Br5 \\sim Br5A \\sim Zn2 \\sim Br6 \\sim Br7 \\sim Br8: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Br3A \\sim Br3B \\sim Br2 \\sim Zn1 \\sim Br4 \\sim Br1: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(Br5A)=1-FVAR(1)
 Sof(Br5)=FVAR(1)
 Sof(Br3B)=1-FVAR(2)
 Sof(Br3A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 N5(H5), N8(H8A), N13(H13), N16(H16), N9(H9A), N12(H12), N1(H1), N4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
  C64(H64A,H64B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), N6(H6), N7(H7A), C39(H39), C40(H40),
 C41(H41), C42(H42), N14(H14), N15(H15), C55(H55), C56(H56), C57(H57), C58(H58),
  N10(H10A), N11(H11), C23(H23), C24(H24), C25(H25), C26(H26), N2(H2), N3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Br1 Br 0.16355(9) 0.15978(4) -0.03002(3) 0.0468(2) Uani 1 1 d . U . . .
Br2 Br 0.01122(11) 0.21415(5) -0.17650(3) 0.0560(2) Uani 1 1 d . U . . .
Zn1 Zn 0.14866(11) 0.25281(6) -0.11883(4) 0.0490(3) Uani 1 1 d D U . . .
Br9 Br 0.49076(9) -0.07414(4) 0.33511(4) 0.0484(2) Uani 1 1 d . U . . .
Br10 Br 0.42337(12) -0.27101(5) 0.40849(4) 0.0615(3) Uani 1 1 d . U . . .
Br11 Br 0.26371(10) -0.13618(4) 0.47414(3) 0.0504(2) Uani 1 1 d . U . . .
Br12 Br 0.13852(10) -0.15177(7) 0.33486(5) 0.0681(3) Uani 1 1 d . U . . .
Zn3 Zn 0.32563(10) -0.15724(6) 0.38959(4) 0.0419(2) Uani 1 1 d . U . . .
Br5 Br 0.0643(3) 0.7926(8) -0.15938(16) 0.0580(17) Uani 0.64(4) 1 d D U P A 1
Br6 Br 0.42675(9) 0.71243(4) -0.18260(3) 0.0457(2) Uani 1 1 d . U . . .
Br7 Br 0.24309(9) 0.66102(4) -0.03334(3) 0.0443(2) Uani 1 1 d . U . . .
Br8 Br 0.37342(9) 0.85467(4) -0.11446(4) 0.0485(2) Uani 1 1 d . U . . .
Zn2 Zn 0.27393(10) 0.75062(5) -0.12309(4) 0.0388(2) Uani 1 1 d D U . . .
Br13 Br 0.41376(9) 0.34121(6) 0.34232(4) 0.0616(3) Uani 1 1 d . U . . .
Br14 Br 0.05952(9) 0.42402(4) 0.34100(4) 0.0509(2) Uani 1 1 d . U . . .
Br15 Br 0.24570(10) 0.35832(4) 0.47929(3) 0.0508(2) Uani 1 1 d . U . . .
Br16 Br 0.10305(11) 0.22505(5) 0.41313(4) 0.0565(2) Uani 1 1 d . U . . .
Zn4 Zn 0.20600(10) 0.33784(5) 0.39481(4) 0.0401(2) Uani 1 1 d . U . . .
C1 C 0.3834(8) 0.3079(4) 0.0525(4) 0.0493(18) Uani 1 1 d . U . . .
H1A H 0.406783 0.302406 0.016664 0.059 Uiso 1 1 calc R U . . .
H1B H 0.448168 0.282355 0.078442 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3886(9) 0.3844(4) 0.0468(4) 0.053(2) Uani 1 1 d . U . . .
H2A H 0.476212 0.403914 0.031014 0.063 Uiso 1 1 calc R U . . .
H2B H 0.375446 0.389371 0.083366 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2829(10) 0.4253(4) 0.0099(4) 0.054(2) Uani 1 1 d . U . . .
H3A H 0.302056 0.425135 -0.027858 0.065 Uiso 1 1 calc R U . . .
H3B H 0.284243 0.474045 0.009089 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1458(9) 0.3930(4) 0.0311(4) 0.0506(19) Uani 1 1 d . U . . .
H4A H 0.122665 0.397795 0.067248 0.061 Uiso 1 1 calc R U . . .
H4B H 0.079994 0.418105 0.005642 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1429(8) 0.3173(4) 0.0363(3) 0.0406(16) Uani 1 1 d . U . . .
H5A H 0.157785 0.312779 -0.000378 0.049 Uiso 1 1 calc R U . . .
H5B H 0.055484 0.297127 0.051607 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2708(7) 0.1562(4) 0.1250(3) 0.0355(15) Uani 1 1 d . U . . .
C7 C 0.2754(8) 0.0845(4) 0.1230(3) 0.0421(17) Uani 1 1 d . U . . .
H7 H 0.256472 0.076942 0.090093 0.050 Uiso 1 1 calc R U . . .
C8 C 0.3049(8) 0.0308(3) 0.1655(3) 0.0371(15) Uani 1 1 d . U . . .
H8 H 0.321169 0.039060 0.198422 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3142(8) -0.0405(4) 0.1652(3) 0.0368(15) Uani 1 1 d . U . . .
H9 H 0.303970 -0.048718 0.131754 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3361(8) -0.0946(4) 0.2093(3) 0.0411(17) Uani 1 1 d . U . . .
H10 H 0.348787 -0.086951 0.242766 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3414(7) -0.1673(3) 0.2075(3) 0.0343(14) Uani 1 1 d . U . . .
C12 C 0.2119(9) -0.3192(4) 0.2940(4) 0.052(2) Uani 1 1 d . U . . .
H12A H 0.135520 -0.294104 0.275566 0.062 Uiso 1 1 calc R U . . .
H12B H 0.212383 -0.313933 0.330506 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1996(9) -0.3955(4) 0.3004(4) 0.056(2) Uani 1 1 d . U . . .
H13A H 0.189502 -0.400224 0.264171 0.067 Uiso 1 1 calc R U . . .
H13B H 0.119956 -0.415365 0.323944 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3206(9) -0.4366(4) 0.3260(4) 0.058(2) Uani 1 1 d . U . . .
H14A H 0.326741 -0.435806 0.363630 0.070 Uiso 1 1 calc R U . . .
H14B H 0.311904 -0.485516 0.327731 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4449(9) -0.4036(4) 0.2908(4) 0.0500(19) Uani 1 1 d . U . . .
H15A H 0.522873 -0.428661 0.307760 0.060 Uiso 1 1 calc R U . . .
H15B H 0.441311 -0.407884 0.254059 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4574(9) -0.3277(4) 0.2854(4) 0.0512(19) Uani 1 1 d . U . . .
H16A H 0.536218 -0.307082 0.261557 0.061 Uiso 1 1 calc R U . . .
H16B H 0.467914 -0.323491 0.321757 0.061 Uiso 1 1 calc R U . . .
N5 N 0.2473(6) 0.2776(3) 0.0731(2) 0.0359(13) Uani 1 1 d . U . . .
H5 H 0.228037 0.280575 0.110430 0.043 Uiso 1 1 calc R U . . .
N6 N 0.2448(7) 0.2054(3) 0.0772(3) 0.0454(16) Uani 1 1 d . U . . .
H6 H 0.226428 0.193512 0.048879 0.054 Uiso 1 1 calc R U . . .
N7 N 0.3498(11) -0.2166(3) 0.2568(3) 0.068(3) Uani 1 1 d . U . . .
H7A H 0.363261 -0.205174 0.285851 0.082 Uiso 1 1 calc R U . . .
N8 N 0.3361(7) -0.2884(3) 0.2610(3) 0.0451(15) Uani 1 1 d . U . . .
H8A H 0.330499 -0.290707 0.223311 0.054 Uiso 1 1 calc R U . . .
O1 O 0.2885(5) 0.1717(3) 0.1666(2) 0.0398(11) Uani 1 1 d . U . . .
O2 O 0.3440(7) -0.1815(3) 0.1657(2) 0.0514(15) Uani 1 1 d . U . . .
C33 C 0.3401(9) 0.1316(5) 0.5360(3) 0.0492(19) Uani 1 1 d . U . . .
H33A H 0.425191 0.142747 0.547685 0.059 Uiso 1 1 calc R U . . .
H33B H 0.324911 0.166060 0.499893 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3428(12) 0.0588(6) 0.5321(5) 0.075(3) Uani 1 1 d . U . . .
H34A H 0.360137 0.024853 0.568229 0.090 Uiso 1 1 calc R U . . .
H34B H 0.414701 0.056047 0.505681 0.090 Uiso 1 1 calc R U . . .
C35 C 0.2112(12) 0.0403(5) 0.5137(4) 0.070(3) Uani 1 1 d . U . . .
H35A H 0.194860 0.072928 0.476935 0.084 Uiso 1 1 calc R U . . .
H35B H 0.214454 -0.007196 0.511646 0.084 Uiso 1 1 calc R U . . .
C36 C 0.1015(11) 0.0447(5) 0.5546(4) 0.061(2) Uani 1 1 d . U . . .
H36A H 0.016487 0.036032 0.541583 0.074 Uiso 1 1 calc R U . . .
H36B H 0.113202 0.008037 0.590094 0.074 Uiso 1 1 calc R U . . .
C37 C 0.0982(8) 0.1145(4) 0.5630(3) 0.0451(17) Uani 1 1 d . U . . .
H37A H 0.031631 0.112977 0.592752 0.054 Uiso 1 1 calc R U . . .
H37B H 0.071819 0.150274 0.529217 0.054 Uiso 1 1 calc R U . . .
C38 C 0.2122(7) 0.2080(4) 0.6337(3) 0.0338(14) Uani 1 1 d . U . . .
C39 C 0.2157(8) 0.2812(3) 0.6332(3) 0.0360(15) Uani 1 1 d . U . . .
H39 H 0.241802 0.317091 0.600250 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1825(7) 0.2978(3) 0.6786(3) 0.0326(14) Uani 1 1 d . U . . .
H40 H 0.151160 0.262407 0.711068 0.039 Uiso 1 1 calc R U . . .
C41 C 0.1939(7) 0.3688(4) 0.6787(3) 0.0352(15) Uani 1 1 d . U . . .
H41 H 0.222355 0.403335 0.645334 0.042 Uiso 1 1 calc R U . . .
C42 C 0.1674(7) 0.3890(3) 0.7221(3) 0.0326(14) Uani 1 1 d . U . . .
H42 H 0.130018 0.357139 0.755247 0.039 Uiso 1 1 calc R U . . .
C43 C 0.1968(7) 0.4618(4) 0.7182(3) 0.0333(14) Uani 1 1 d . U . . .
C44 C 0.3353(9) 0.5442(5) 0.7896(3) 0.0484(18) Uani 1 1 d . U . . .
H44A H 0.370962 0.591829 0.780842 0.058 Uiso 1 1 calc R U . . .
H44B H 0.400310 0.517057 0.775643 0.058 Uiso 1 1 calc R U . . .
C45 C 0.3118(9) 0.5110(5) 0.8514(4) 0.0514(19) Uani 1 1 d . U . . .
H45A H 0.394197 0.512208 0.869139 0.062 Uiso 1 1 calc R U . . .
H45B H 0.285149 0.461806 0.860150 0.062 Uiso 1 1 calc R U . . .
C46 C 0.2038(10) 0.5493(4) 0.8740(3) 0.0501(19) Uani 1 1 d . U . . .
H46A H 0.185734 0.524643 0.913549 0.060 Uiso 1 1 calc R U . . .
H46B H 0.235220 0.596764 0.869370 0.060 Uiso 1 1 calc R U . . .
C47 C 0.0779(8) 0.5536(4) 0.8447(3) 0.0437(17) Uani 1 1 d . U . . .
H47A H 0.039896 0.506464 0.853604 0.052 Uiso 1 1 calc R U . . .
H47B H 0.013695 0.581876 0.857812 0.052 Uiso 1 1 calc R U . . .
C48 C 0.1022(8) 0.5854(4) 0.7833(3) 0.0396(16) Uani 1 1 d . U . . .
H48A H 0.019831 0.584240 0.765441 0.048 Uiso 1 1 calc R U . . .
H48B H 0.129811 0.634526 0.773946 0.048 Uiso 1 1 calc R U . . .
N13 N 0.2304(7) 0.1346(3) 0.5775(2) 0.0389(13) Uani 1 1 d . U . . .
H13 H 0.250559 0.100347 0.613646 0.047 Uiso 1 1 calc R U . . .
N14 N 0.2261(8) 0.2021(3) 0.5833(2) 0.0445(16) Uani 1 1 d . U . . .
H14 H 0.232413 0.239513 0.554170 0.053 Uiso 1 1 calc R U . . .
N15 N 0.1640(7) 0.4789(3) 0.7636(2) 0.0362(13) Uani 1 1 d . U . . .
H15 H 0.119262 0.450497 0.792132 0.043 Uiso 1 1 calc R U . . .
N16 N 0.2071(7) 0.5466(3) 0.7621(2) 0.0363(13) Uani 1 1 d . U . . .
H16 H 0.226021 0.574118 0.722633 0.044 Uiso 1 1 calc R U . . .
O5 O 0.1968(5) 0.1571(2) 0.6751(2) 0.0376(11) Uani 1 1 d . U . . .
O6 O 0.2502(6) 0.5051(2) 0.67727(19) 0.0399(12) Uani 1 1 d . U . . .
C49 C 0.3777(9) 0.6171(4) 0.5591(4) 0.0498(19) Uani 1 1 d . U . . .
H49A H 0.434471 0.614339 0.589204 0.060 Uiso 1 1 calc R U . . .
H49B H 0.416120 0.652305 0.525475 0.060 Uiso 1 1 calc R U . . .
C50 C 0.3744(12) 0.5475(5) 0.5505(4) 0.066(3) Uani 1 1 d . U . . .
H50A H 0.349138 0.511077 0.585757 0.079 Uiso 1 1 calc R U . . .
H50B H 0.463127 0.536951 0.538238 0.079 Uiso 1 1 calc R U . . .
C51 C 0.2770(13) 0.5460(6) 0.5080(5) 0.078(3) Uani 1 1 d . U . . .
H51A H 0.307208 0.578302 0.471603 0.094 Uiso 1 1 calc R U . . .
H51B H 0.271965 0.498724 0.505646 0.094 Uiso 1 1 calc R U . . .
C52 C 0.1426(13) 0.5671(7) 0.5250(6) 0.090(4) Uani 1 1 d . U . . .
H52A H 0.112029 0.533978 0.560978 0.108 Uiso 1 1 calc R U . . .
H52B H 0.079272 0.565517 0.498039 0.108 Uiso 1 1 calc R U . . .
C53 C 0.1476(9) 0.6404(5) 0.5284(4) 0.061(2) Uani 1 1 d . U . . .
H53A H 0.059279 0.654179 0.538518 0.073 Uiso 1 1 calc R U . . .
H53B H 0.178611 0.674061 0.492641 0.073 Uiso 1 1 calc R U . . .
C54 C 0.2483(7) 0.7120(4) 0.6292(3) 0.0343(14) Uani 1 1 d . U . . .
C55 C 0.2462(8) 0.7852(4) 0.6293(3) 0.0360(15) Uani 1 1 d . U . . .
H55 H 0.226651 0.821679 0.597097 0.043 Uiso 1 1 calc R U . . .
C56 C 0.2718(7) 0.7999(4) 0.6749(3) 0.0345(15) Uani 1 1 d . U . . .
H56 H 0.299163 0.763765 0.705831 0.041 Uiso 1 1 calc R U . . .
C57 C 0.2585(7) 0.8700(3) 0.6776(3) 0.0336(14) Uani 1 1 d . U . . .
H57 H 0.233781 0.905065 0.645483 0.040 Uiso 1 1 calc R U . . .
C58 C 0.2774(7) 0.8895(3) 0.7206(3) 0.0326(14) Uani 1 1 d . U . . .
H58 H 0.313523 0.858059 0.752078 0.039 Uiso 1 1 calc R U . . .
C59 C 0.2419(7) 0.9607(3) 0.7194(3) 0.0331(14) Uani 1 1 d . U . . .
C60 C 0.0678(9) 1.0336(5) 0.7929(4) 0.0500(19) Uani 1 1 d . U . . .
H60A H 0.012533 1.007395 0.776321 0.060 Uiso 1 1 calc R U . . .
H60B H 0.029542 1.080045 0.786495 0.060 Uiso 1 1 calc R U . . .
C61 C 0.0719(9) 0.9950(5) 0.8548(4) 0.054(2) Uani 1 1 d . U . . .
H61A H -0.018062 0.990350 0.872083 0.065 Uiso 1 1 calc R U . . .
H61B H 0.106412 0.947886 0.860856 0.065 Uiso 1 1 calc R U . . .
C62 C 0.1583(10) 1.0338(5) 0.8813(3) 0.055(2) Uani 1 1 d . U . . .
H62A H 0.119251 1.079232 0.878183 0.066 Uiso 1 1 calc R U . . .
H62B H 0.162325 1.006889 0.920600 0.066 Uiso 1 1 calc R U . . .
C63 C 0.2965(10) 1.0449(4) 0.8541(4) 0.0517(19) Uani 1 1 d . U . . .
H63A H 0.340124 0.999513 0.862041 0.062 Uiso 1 1 calc R U . . .
H63B H 0.347615 1.073886 0.869723 0.062 Uiso 1 1 calc R U . . .
C64 C 0.2957(9) 1.0799(4) 0.7924(3) 0.0458(18) Uani 1 1 d . U . . .
H64A H 0.385963 1.081558 0.775796 0.055 Uiso 1 1 calc R U . . .
H64B H 0.265319 1.128139 0.784238 0.055 Uiso 1 1 calc R U . . .
N9 N 0.2433(7) 0.6391(3) 0.5725(3) 0.0431(15) Uani 1 1 d . U . . .
H9A H 0.208850 0.605104 0.608027 0.052 Uiso 1 1 calc R U . . .
N10 N 0.2472(7) 0.7069(3) 0.5783(2) 0.0426(15) Uani 1 1 d . U . . .
H10A H 0.248789 0.744486 0.549277 0.051 Uiso 1 1 calc R U . . .
N11 N 0.2594(6) 0.9766(3) 0.7658(2) 0.0359(13) Uani 1 1 d . U . . .
H11 H 0.301163 0.948907 0.793074 0.043 Uiso 1 1 calc R U . . .
N12 N 0.2059(7) 1.0408(3) 0.7672(2) 0.0371(13) Uani 1 1 d . U . . .
H12 H 0.199981 1.070626 0.728213 0.044 Uiso 1 1 calc R U . . .
O7 O 0.2502(5) 0.6608(2) 0.6696(2) 0.0394(11) Uani 1 1 d . U . . .
O8 O 0.1961(6) 1.0046(2) 0.6794(2) 0.0408(12) Uani 1 1 d . U . . .
C17 C 0.2048(7) 0.8165(4) 0.0437(3) 0.0383(15) Uani 1 1 d . U . . .
H17A H 0.202894 0.814659 0.006212 0.046 Uiso 1 1 calc R U . . .
H17B H 0.125321 0.792381 0.065031 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2048(9) 0.8913(4) 0.0417(3) 0.0455(18) Uani 1 1 d . U . . .
H18A H 0.198436 0.893007 0.079392 0.055 Uiso 1 1 calc R U . . .
H18B H 0.127389 0.914691 0.022990 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3301(9) 0.9295(4) 0.0113(3) 0.0486(19) Uani 1 1 d . U . . .
H19A H 0.331319 0.932718 -0.027627 0.058 Uiso 1 1 calc R U . . .
H19B H 0.331037 0.977211 0.012852 0.058 Uiso 1 1 calc R U . . .
C20 C 0.4516(8) 0.8915(4) 0.0367(4) 0.0493(19) Uani 1 1 d . U . . .
H20A H 0.455272 0.893097 0.074259 0.059 Uiso 1 1 calc R U . . .
H20B H 0.530914 0.915340 0.015123 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4511(8) 0.8156(4) 0.0388(3) 0.0430(17) Uani 1 1 d . U . . .
H21A H 0.455431 0.813454 0.001290 0.052 Uiso 1 1 calc R U . . .
H21B H 0.528603 0.791849 0.057297 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3074(8) 0.6578(3) 0.1221(3) 0.0360(15) Uani 1 1 d . U . . .
C23 C 0.2929(8) 0.5865(4) 0.1198(3) 0.0408(17) Uani 1 1 d . U . . .
H23 H 0.288362 0.580200 0.085339 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2861(7) 0.5311(4) 0.1651(3) 0.0364(15) Uani 1 1 d . U . . .
H24 H 0.294531 0.537896 0.199156 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2665(8) 0.4610(3) 0.1648(3) 0.0354(15) Uani 1 1 d . U . . .
H25 H 0.259050 0.453925 0.130720 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2586(8) 0.4059(3) 0.2105(3) 0.0377(16) Uani 1 1 d . U . . .
H26 H 0.264914 0.412547 0.244748 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2400(7) 0.3334(3) 0.2089(3) 0.0317(14) Uani 1 1 d . U . . .
C28 C 0.3515(8) 0.1742(4) 0.3017(3) 0.0422(17) Uani 1 1 d . U . . .
H28A H 0.438951 0.195254 0.287504 0.051 Uiso 1 1 calc R U . . .
H28B H 0.331945 0.179110 0.338009 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3525(9) 0.0978(4) 0.3072(4) 0.055(2) Uani 1 1 d . U . . .
H29A H 0.418911 0.073748 0.332882 0.065 Uiso 1 1 calc R U . . .
H29B H 0.377124 0.092962 0.271233 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2168(10) 0.0637(4) 0.3284(4) 0.056(2) Uani 1 1 d . U . . .
H30A H 0.218077 0.014695 0.329963 0.068 Uiso 1 1 calc R U . . .
H30B H 0.195024 0.064903 0.365694 0.068 Uiso 1 1 calc R U . . .
C31 C 0.1128(9) 0.1033(4) 0.2897(4) 0.0475(18) Uani 1 1 d . U . . .
H31A H 0.130283 0.097807 0.253457 0.057 Uiso 1 1 calc R U . . .
H31B H 0.025143 0.082925 0.304370 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1126(8) 0.1799(4) 0.2830(3) 0.0423(16) Uani 1 1 d . U . . .
H32A H 0.086428 0.185937 0.318425 0.051 Uiso 1 1 calc R U . . .
H32B H 0.048068 0.203939 0.256379 0.051 Uiso 1 1 calc R U . . .
N1 N 0.2486(6) 0.2117(3) 0.2629(2) 0.0352(13) Uani 1 1 d . U . . .
H1 H 0.271443 0.207944 0.226052 0.042 Uiso 1 1 calc R U . . .
N2 N 0.2505(7) 0.2841(3) 0.2586(2) 0.0424(16) Uani 1 1 d . U . . .
H2 H 0.258418 0.296035 0.287775 0.051 Uiso 1 1 calc R U . . .
N3 N 0.3269(7) 0.7082(3) 0.0724(3) 0.0448(16) Uani 1 1 d . U . . .
H3 H 0.339604 0.697444 0.042429 0.054 Uiso 1 1 calc R U . . .
N4 N 0.3263(6) 0.7799(3) 0.0700(2) 0.0349(12) Uani 1 1 d . U . . .
H4 H 0.325642 0.781164 0.108180 0.042 Uiso 1 1 calc R U . . .
O3 O 0.3041(6) 0.6719(2) 0.1651(2) 0.0435(12) Uani 1 1 d . U . . .
O4 O 0.2159(5) 0.3196(2) 0.1679(2) 0.0400(12) Uani 1 1 d . U . . .
Br3A Br 0.36532(16) 0.3055(2) -0.15409(8) 0.0682(10) Uani 0.602(7) 1 d D U P B
2
Br4 Br 0.04199(12) 0.35579(5) -0.10870(4) 0.0614(3) Uani 1 1 d . U . . .
Br5A Br 0.0666(7) 0.7633(15) -0.1619(3) 0.060(3) Uani 0.36(4) 1 d D U P A 2
Br3B Br 0.3617(3) 0.2535(4) -0.16250(14) 0.092(3) Uani 0.398(7) 1 d D U P B 3


_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
Br1 Zn1 2.4441(13) . ?
Br2 Zn1 2.4052(15) . ?
Zn1 Br3A 2.433(2) . ?
Zn1 Br4 2.4237(16) . ?
Zn1 Br3B 2.368(3) . ?
Br9 Zn3 2.4034(13) . ?
Br10 Zn3 2.4092(14) . ?
Br11 Zn3 2.3980(12) . ?
Br12 Zn3 2.4083(14) . ?
Br5 Zn2 2.406(4) . ?
Br6 Zn2 2.4111(13) . ?
Br7 Zn2 2.4207(12) . ?
Br8 Zn2 2.4218(13) . ?
Zn2 Br5A 2.355(6) . ?
Br13 Zn4 2.4175(14) . ?
Br14 Zn4 2.4024(13) . ?
Br15 Zn4 2.4005(12) . ?
Br16 Zn4 2.4040(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C2 1.508(12) . ?
C1 N5 1.503(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.524(12) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.528(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C5 1.494(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 N5 1.505(9) . ?
C6 C7 1.470(10) . ?
C6 N6 1.340(9) . ?
C6 O1 1.234(9) . ?
C7 H7 0.9400 . ?
C7 C8 1.309(11) . ?
C8 H8 0.9400 . ?
C8 C9 1.449(9) . ?
C9 H9 0.9400 . ?
C9 C10 1.318(10) . ?
C10 H10 0.9400 . ?
C10 C11 1.488(9) . ?
C11 N7 1.336(9) . ?
C11 O2 1.201(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.503(11) . ?
C12 N8 1.490(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 C14 1.532(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.523(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 C16 1.502(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 N8 1.510(12) . ?
N5 H5 0.9900 . ?
N5 N6 1.430(8) . ?
N6 H6 0.8700 . ?
N7 H7A 0.8700 . ?
N7 N8 1.430(9) . ?
N8 H8A 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.510(12) . ?
C33 N13 1.507(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 C35 1.531(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 C36 1.506(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 C37 1.498(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 N13 1.504(10) . ?
C38 C39 1.478(9) . ?
C38 N14 1.341(9) . ?
C38 O5 1.213(8) . ?
C39 H39 0.9400 . ?
C39 C40 1.342(9) . ?
C40 H40 0.9400 . ?
C40 C41 1.443(9) . ?
C41 H41 0.9400 . ?
C41 C42 1.324(9) . ?
C42 H42 0.9400 . ?
C42 C43 1.474(9) . ?
C43 N15 1.348(9) . ?
C43 O6 1.222(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.511(12) . ?
C44 N16 1.508(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 C46 1.532(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C47 1.507(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 C48 1.500(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 N16 1.499(9) . ?
N13 H13 0.9900 . ?
N13 N14 1.425(8) . ?
N14 H14 0.8700 . ?
N15 H15 0.8700 . ?
N15 N16 1.428(8) . ?
N16 H16 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 C50 1.497(12) . ?
C49 N9 1.485(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 C51 1.524(16) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 C52 1.506(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 C53 1.516(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 N9 1.530(11) . ?
C54 C55 1.482(9) . ?
C54 N10 1.348(9) . ?
C54 O7 1.202(8) . ?
C55 H55 0.9400 . ?
C55 C56 1.341(9) . ?
C56 H56 0.9400 . ?
C56 C57 1.449(9) . ?
C57 H57 0.9400 . ?
C57 C58 1.317(10) . ?
C58 H58 0.9400 . ?
C58 C59 1.474(9) . ?
C59 N11 1.357(9) . ?
C59 O8 1.228(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 C61 1.526(12) . ?
C60 N12 1.496(11) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 C62 1.510(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 C63 1.509(14) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 C64 1.510(11) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 N12 1.514(9) . ?
N9 H9A 0.9900 . ?
N9 N10 1.430(8) . ?
N10 H10A 0.8700 . ?
N11 H11 0.8700 . ?
N11 N12 1.415(8) . ?
N12 H12 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 C18 1.496(10) . ?
C17 N4 1.508(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C19 1.521(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 C20 1.511(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.518(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 N4 1.505(10) . ?
C22 C23 1.473(9) . ?
C22 N3 1.350(9) . ?
C22 O3 1.230(9) . ?
C23 H23 0.9400 . ?
C23 C24 1.320(10) . ?
C24 H24 0.9400 . ?
C24 C25 1.438(9) . ?
C25 H25 0.9400 . ?
C25 C26 1.324(10) . ?
C26 H26 0.9400 . ?
C26 C27 1.496(9) . ?
C27 N2 1.346(9) . ?
C27 O4 1.215(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.506(11) . ?
C28 N1 1.506(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.527(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C31 1.526(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.502(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 N1 1.510(10) . ?
N1 H1 0.9900 . ?
N1 N2 1.433(7) . ?
N2 H2 0.8700 . ?
N3 H3 0.8700 . ?
N3 N4 1.431(8) . ?
N4 H4 0.9900 . ?

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
Br2 Zn1 Br1 109.70(6) . . ?
Br2 Zn1 Br3A 120.54(9) . . ?
Br2 Zn1 Br4 105.39(5) . . ?
Br3A Zn1 Br1 110.75(7) . . ?
Br4 Zn1 Br1 111.89(5) . . ?
Br4 Zn1 Br3A 97.76(11) . . ?
Br3B Zn1 Br1 102.90(11) . . ?
Br3B Zn1 Br2 101.85(18) . . ?
Br3B Zn1 Br4 124.3(2) . . ?
Br9 Zn3 Br10 106.15(5) . . ?
Br9 Zn3 Br12 108.58(5) . . ?
Br11 Zn3 Br9 111.27(5) . . ?
Br11 Zn3 Br10 110.38(5) . . ?
Br11 Zn3 Br12 111.87(5) . . ?
Br12 Zn3 Br10 108.39(6) . . ?
Br5 Zn2 Br6 116.3(2) . . ?
Br5 Zn2 Br7 110.91(15) . . ?
Br5 Zn2 Br8 102.4(4) . . ?
Br6 Zn2 Br7 110.63(5) . . ?
Br6 Zn2 Br8 105.83(5) . . ?
Br7 Zn2 Br8 110.18(5) . . ?
Br5A Zn2 Br6 107.1(5) . . ?
Br5A Zn2 Br7 106.0(3) . . ?
Br5A Zn2 Br8 117.0(8) . . ?
Br14 Zn4 Br13 109.86(5) . . ?
Br14 Zn4 Br16 107.27(5) . . ?
Br15 Zn4 Br13 109.59(5) . . ?
Br15 Zn4 Br14 110.76(5) . . ?
Br15 Zn4 Br16 110.88(5) . . ?
Br16 Zn4 Br13 108.43(5) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N5 C1 H1A 109.5 . . ?
N5 C1 H1B 109.5 . . ?
N5 C1 C2 110.6(7) . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C1 C2 C3 111.3(7) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 C4 110.7(7) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.8(7) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 N5 111.0(6) . . ?
H5A C5 H5B 108.0 . . ?
N5 C5 H5A 109.4 . . ?
N5 C5 H5B 109.4 . . ?
N6 C6 C7 114.6(6) . . ?
O1 C6 C7 124.2(6) . . ?
O1 C6 N6 121.2(6) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.3(7) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 117.8 . . ?
C7 C8 C9 124.4(7) . . ?
C9 C8 H8 117.8 . . ?
C8 C9 H9 118.2 . . ?
C10 C9 C8 123.5(7) . . ?
C10 C9 H9 118.2 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(7) . . ?
C11 C10 H10 119.1 . . ?
N7 C11 C10 114.2(6) . . ?
O2 C11 C10 124.1(7) . . ?
O2 C11 N7 121.7(6) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N8 C12 H12A 109.5 . . ?
N8 C12 H12B 109.5 . . ?
N8 C12 C13 110.5(7) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.8(8) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C13 109.2(7) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 110.9(7) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 N8 110.4(7) . . ?
H16A C16 H16B 108.1 . . ?
N8 C16 H16A 109.6 . . ?
N8 C16 H16B 109.6 . . ?
C1 N5 C5 111.8(6) . . ?
C1 N5 H5 108.4 . . ?
C5 N5 H5 108.4 . . ?
N6 N5 C1 109.4(6) . . ?
N6 N5 C5 110.5(5) . . ?
N6 N5 H5 108.4 . . ?
C6 N6 N5 119.5(6) . . ?
C6 N6 H6 120.2 . . ?
N5 N6 H6 120.2 . . ?
C11 N7 H7A 120.6 . . ?
C11 N7 N8 118.7(6) . . ?
N8 N7 H7A 120.6 . . ?
C12 N8 C16 112.2(6) . . ?
C12 N8 H8A 108.3 . . ?
C16 N8 H8A 108.3 . . ?
N7 N8 C12 110.2(7) . . ?
N7 N8 C16 109.3(7) . . ?
N7 N8 H8A 108.3 . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
N13 C33 H33A 110.0 . . ?
N13 C33 H33B 110.0 . . ?
N13 C33 C34 108.7(8) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.0(8) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 C34 108.9(8) . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 112.5(8) . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C36 C37 N13 111.9(7) . . ?
H37A C37 H37B 107.9 . . ?
N13 C37 H37A 109.2 . . ?
N13 C37 H37B 109.2 . . ?
N14 C38 C39 113.6(6) . . ?
O5 C38 C39 124.6(6) . . ?
O5 C38 N14 121.8(6) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.7(6) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.3(6) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 117.5 . . ?
C42 C41 C40 125.0(7) . . ?
C42 C41 H41 117.5 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.5(6) . . ?
C43 C42 H42 120.2 . . ?
N15 C43 C42 116.1(6) . . ?
O6 C43 C42 123.8(6) . . ?
O6 C43 N15 120.1(6) . . ?
H44A C44 H44B 108.2 . . ?
C45 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
N16 C44 H44A 109.7 . . ?
N16 C44 H44B 109.7 . . ?
N16 C44 C45 109.8(7) . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C44 C45 C46 111.0(7) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 C45 111.3(6) . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 C46 111.6(7) . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
N16 C48 C47 110.9(6) . . ?
N16 C48 H48A 109.5 . . ?
N16 C48 H48B 109.5 . . ?
C33 N13 H13 107.7 . . ?
C37 N13 C33 112.2(6) . . ?
C37 N13 H13 107.7 . . ?
N14 N13 C33 110.5(6) . . ?
N14 N13 C37 110.9(6) . . ?
N14 N13 H13 107.7 . . ?
C38 N14 N13 119.9(6) . . ?
C38 N14 H14 120.1 . . ?
N13 N14 H14 120.1 . . ?
C43 N15 H15 122.1 . . ?
C43 N15 N16 115.9(6) . . ?
N16 N15 H15 122.1 . . ?
C44 N16 H16 106.2 . . ?
C48 N16 C44 112.1(6) . . ?
C48 N16 H16 106.2 . . ?
N15 N16 C44 112.4(6) . . ?
N15 N16 C48 113.1(6) . . ?
N15 N16 H16 106.2 . . ?
H49A C49 H49B 107.9 . . ?
C50 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
N9 C49 H49A 109.3 . . ?
N9 C49 H49B 109.3 . . ?
N9 C49 C50 111.7(8) . . ?
C49 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C49 C50 C51 112.0(9) . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 H50A 109.2 . . ?
C51 C50 H50B 109.2 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 C50 109.1(8) . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 C53 110.9(9) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
C52 C53 N9 107.2(9) . . ?
H53A C53 H53B 108.5 . . ?
N9 C53 H53A 110.3 . . ?
N9 C53 H53B 110.3 . . ?
N10 C54 C55 113.5(6) . . ?
O7 C54 C55 125.1(6) . . ?
O7 C54 N10 121.4(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.7(6) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.1 . . ?
C55 C56 C57 121.7(6) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 116.7 . . ?
C58 C57 C56 126.5(7) . . ?
C58 C57 H57 116.7 . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(6) . . ?
C59 C58 H58 120.1 . . ?
N11 C59 C58 116.8(6) . . ?
O8 C59 C58 123.4(6) . . ?
O8 C59 N11 119.7(6) . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
N12 C60 H60A 109.9 . . ?
N12 C60 H60B 109.9 . . ?
N12 C60 C61 108.7(7) . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C60 111.1(7) . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 C61 111.1(6) . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C62 C63 C64 111.8(7) . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 H63A 109.2 . . ?
C64 C63 H63B 109.2 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C63 C64 N12 111.1(6) . . ?
H64A C64 H64B 108.0 . . ?
N12 C64 H64A 109.4 . . ?
N12 C64 H64B 109.4 . . ?
C49 N9 C53 111.8(6) . . ?
C49 N9 H9A 108.3 . . ?
C53 N9 H9A 108.3 . . ?
N10 N9 C49 111.2(6) . . ?
N10 N9 C53 108.9(6) . . ?
N10 N9 H9A 108.3 . . ?
C54 N10 N9 119.2(6) . . ?
C54 N10 H10A 120.4 . . ?
N9 N10 H10A 120.4 . . ?
C59 N11 H11 122.0 . . ?
C59 N11 N12 116.1(6) . . ?
N12 N11 H11 122.0 . . ?
C60 N12 C64 111.8(6) . . ?
C60 N12 H12 106.0 . . ?
C64 N12 H12 106.0 . . ?
N11 N12 C60 113.4(6) . . ?
N11 N12 C64 112.9(6) . . ?
N11 N12 H12 106.0 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 N4 110.7(6) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.0(7) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 C18 110.6(6) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
C19 C20 C21 111.9(7) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N4 C21 C20 109.1(6) . . ?
N4 C21 H21A 109.9 . . ?
N4 C21 H21B 109.9 . . ?
N3 C22 C23 114.6(6) . . ?
O3 C22 C23 124.1(6) . . ?
O3 C22 N3 121.2(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123.1(7) . . ?
C25 C24 H24 118.4 . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.6(7) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(6) . . ?
C27 C26 H26 119.3 . . ?
N2 C27 C26 112.5(6) . . ?
O4 C27 C26 124.6(6) . . ?
O4 C27 N2 123.0(6) . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C29 C28 N1 110.0(6) . . ?
N1 C28 H28A 109.7 . . ?
N1 C28 H28B 109.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.9(7) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 C29 109.3(7) . . ?
C31 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 112.0(7) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C31 C32 N1 110.1(6) . . ?
H32A C32 H32B 108.1 . . ?
N1 C32 H32A 109.6 . . ?
N1 C32 H32B 109.6 . . ?
C28 N1 C32 111.2(5) . . ?
C28 N1 H1 108.9 . . ?
C32 N1 H1 108.9 . . ?
N2 N1 C28 108.5(5) . . ?
N2 N1 C32 110.5(6) . . ?
N2 N1 H1 108.9 . . ?
C27 N2 N1 119.3(5) . . ?
C27 N2 H2 120.3 . . ?
N1 N2 H2 120.3 . . ?
C22 N3 H3 120.7 . . ?
C22 N3 N4 118.5(6) . . ?
N4 N3 H3 120.7 . . ?
C17 N4 H4 108.5 . . ?
C21 N4 C17 111.3(5) . . ?
C21 N4 H4 108.5 . . ?
N3 N4 C17 111.1(6) . . ?
N3 N4 C21 108.9(6) . . ?
N3 N4 H4 108.5 . . ?

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
_geom_hbond_publ_flag
C2 H2B O4 0.98 2.63 3.338(11) 129.7 . yes
C4 H4A O4 0.98 2.77 3.451(10) 127.4 . yes
C13 H13A O3 0.98 2.68 3.394(11) 130.3 1_545 yes
C15 H15B O3 0.98 2.77 3.474(10) 129.2 1_545 yes
C16 H16A Br3B 0.98 2.57 3.432(9) 146.9 2_655 yes
N5 H5 O4 0.99 1.89 2.838(7) 159.0 . yes
N6 H6 Br1 0.87 2.46 3.334(6) 177.4 . yes
N8 H8A O3 0.99 1.92 2.871(8) 160.1 1_545 yes
C36 H36B O8 0.98 2.47 3.243(10) 135.2 1_545 yes
N13 H13 O8 0.99 2.16 3.041(8) 147.8 1_545 yes
N14 H14 Br15 0.87 2.53 3.395(6) 171.5 . yes
N16 H16 O7 0.99 1.84 2.726(7) 147.7 . yes
C50 H50A O6 0.98 2.47 3.256(10) 137.4 . yes
N9 H9A O6 0.99 2.27 3.131(8) 145.4 . yes
N10 H10A Br11 0.87 2.54 3.406(6) 171.4 1_565 yes
N12 H12 O5 0.99 1.83 2.738(7) 150.7 1_565 yes
C18 H18A O2 0.98 2.74 3.426(10) 127.2 1_565 yes
C20 H20A O2 0.98 2.54 3.273(10) 131.9 1_565 yes
C31 H31A O1 0.98 2.68 3.398(10) 130.5 . yes
N1 H1 O1 0.99 1.90 2.857(7) 161.2 . yes
N2 H2 Br13 0.87 2.53 3.289(6) 145.8 . yes
N3 H3 Br7 0.87 2.55 3.324(6) 148.9 . yes
N4 H4 O2 0.99 1.89 2.834(7) 158.4 1_565 yes

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
C1 C2 C3 C4 55.0(10) . . . . ?
C1 N5 N6 C6 92.0(8) . . . . ?
C2 C1 N5 C5 56.2(8) . . . . ?
C2 C1 N5 N6 179.0(6) . . . . ?
C2 C3 C4 C5 -55.6(10) . . . . ?
C3 C4 C5 N5 56.4(9) . . . . ?
C4 C5 N5 C1 -57.2(8) . . . . ?
C4 C5 N5 N6 -179.3(6) . . . . ?
C5 N5 N6 C6 -144.6(7) . . . . ?
C6 C7 C8 C9 -178.3(7) . . . . ?
C7 C6 N6 N5 -175.5(7) . . . . ?
C7 C8 C9 C10 -175.7(8) . . . . ?
C8 C9 C10 C11 178.4(7) . . . . ?
C9 C10 C11 N7 -172.9(9) . . . . ?
C9 C10 C11 O2 10.2(13) . . . . ?
C10 C11 N7 N8 171.0(8) . . . . ?
C11 N7 N8 C12 -112.8(9) . . . . ?
C11 N7 N8 C16 123.4(9) . . . . ?
C12 C13 C14 C15 -56.4(11) . . . . ?
C13 C12 N8 C16 -55.7(9) . . . . ?
C13 C12 N8 N7 -177.8(7) . . . . ?
C13 C14 C15 C16 57.0(11) . . . . ?
C14 C15 C16 N8 -57.3(10) . . . . ?
C15 C16 N8 C12 56.7(9) . . . . ?
C15 C16 N8 N7 179.3(7) . . . . ?
N5 C1 C2 C3 -55.3(10) . . . . ?
N6 C6 C7 C8 177.2(8) . . . . ?
N8 C12 C13 C14 55.8(11) . . . . ?
O1 C6 C7 C8 -3.1(13) . . . . ?
O1 C6 N6 N5 4.8(12) . . . . ?
O2 C11 N7 N8 -12.0(14) . . . . ?
C33 C34 C35 C36 -59.1(12) . . . . ?
C33 N13 N14 C38 -135.2(7) . . . . ?
C34 C33 N13 C37 -56.9(9) . . . . ?
C34 C33 N13 N14 178.8(7) . . . . ?
C34 C35 C36 C37 54.9(10) . . . . ?
C35 C36 C37 N13 -52.9(10) . . . . ?
C36 C37 N13 C33 53.8(9) . . . . ?
C36 C37 N13 N14 177.9(7) . . . . ?
C37 N13 N14 C38 99.8(8) . . . . ?
C38 C39 C40 C41 176.1(7) . . . . ?
C39 C38 N14 N13 177.3(7) . . . . ?
C39 C40 C41 C42 -177.7(8) . . . . ?
C40 C41 C42 C43 173.4(7) . . . . ?
C41 C42 C43 N15 178.4(7) . . . . ?
C41 C42 C43 O6 -3.1(11) . . . . ?
C42 C43 N15 N16 172.6(6) . . . . ?
C43 N15 N16 C44 -96.2(7) . . . . ?
C43 N15 N16 C48 135.6(6) . . . . ?
C44 C45 C46 C47 54.7(9) . . . . ?
C45 C44 N16 C48 57.3(8) . . . . ?
C45 C44 N16 N15 -71.4(8) . . . . ?
C45 C46 C47 C48 -54.1(9) . . . . ?
C46 C47 C48 N16 55.0(8) . . . . ?
C47 C48 N16 C44 -57.0(8) . . . . ?
C47 C48 N16 N15 71.4(8) . . . . ?
N13 C33 C34 C35 59.9(11) . . . . ?
N14 C38 C39 C40 169.2(7) . . . . ?
N16 C44 C45 C46 -55.6(9) . . . . ?
O5 C38 C39 C40 -10.0(12) . . . . ?
O5 C38 N14 N13 -3.5(12) . . . . ?
O6 C43 N15 N16 -5.9(10) . . . . ?
C49 C50 C51 C52 -54.9(12) . . . . ?
C49 N9 N10 C54 -98.0(8) . . . . ?
C50 C49 N9 C53 -55.7(9) . . . . ?
C50 C49 N9 N10 -177.6(7) . . . . ?
C50 C51 C52 C53 60.0(14) . . . . ?
C51 C52 C53 N9 -61.3(12) . . . . ?
C52 C53 N9 C49 58.8(10) . . . . ?
C52 C53 N9 N10 -178.0(7) . . . . ?
C53 N9 N10 C54 138.4(7) . . . . ?
C54 C55 C56 C57 -174.2(7) . . . . ?
C55 C54 N10 N9 -177.4(7) . . . . ?
C55 C56 C57 C58 177.9(8) . . . . ?
C56 C57 C58 C59 -171.5(7) . . . . ?
C57 C58 C59 N11 177.7(7) . . . . ?
C57 C58 C59 O8 -1.0(11) . . . . ?
C58 C59 N11 N12 -170.4(6) . . . . ?
C59 N11 N12 C60 91.9(7) . . . . ?
C59 N11 N12 C64 -139.6(7) . . . . ?
C60 C61 C62 C63 -56.6(9) . . . . ?
C61 C60 N12 C64 -58.5(8) . . . . ?
C61 C60 N12 N11 70.5(8) . . . . ?
C61 C62 C63 C64 53.6(9) . . . . ?
C62 C63 C64 N12 -52.9(9) . . . . ?
C63 C64 N12 C60 56.4(9) . . . . ?
C63 C64 N12 N11 -72.9(8) . . . . ?
N9 C49 C50 C51 53.3(10) . . . . ?
N10 C54 C55 C56 -167.4(7) . . . . ?
N12 C60 C61 C62 58.7(9) . . . . ?
O7 C54 C55 C56 13.0(12) . . . . ?
O7 C54 N10 N9 2.3(12) . . . . ?
O8 C59 N11 N12 8.3(10) . . . . ?
C17 C18 C19 C20 -55.0(9) . . . . ?
C18 C17 N4 C21 -58.7(8) . . . . ?
C18 C17 N4 N3 179.7(6) . . . . ?
C18 C19 C20 C21 55.4(10) . . . . ?
C19 C20 C21 N4 -56.6(9) . . . . ?
C20 C21 N4 C17 57.8(8) . . . . ?
C20 C21 N4 N3 -179.5(6) . . . . ?
C22 C23 C24 C25 177.4(7) . . . . ?
C22 N3 N4 C17 -109.8(8) . . . . ?
C22 N3 N4 C21 127.3(7) . . . . ?
C23 C22 N3 N4 172.7(7) . . . . ?
C23 C24 C25 C26 -179.3(8) . . . . ?
C24 C25 C26 C27 -179.2(7) . . . . ?
C25 C26 C27 N2 172.4(8) . . . . ?
C25 C26 C27 O4 -8.7(12) . . . . ?
C26 C27 N2 N1 -173.7(7) . . . . ?
C28 C29 C30 C31 56.7(10) . . . . ?
C28 N1 N2 C27 138.5(7) . . . . ?
C29 C28 N1 C32 58.4(8) . . . . ?
C29 C28 N1 N2 -179.9(7) . . . . ?
C29 C30 C31 C32 -55.9(10) . . . . ?
C30 C31 C32 N1 56.2(9) . . . . ?
C31 C32 N1 C28 -57.1(8) . . . . ?
C31 C32 N1 N2 -177.7(6) . . . . ?
C32 N1 N2 C27 -99.3(8) . . . . ?
N1 C28 C29 C30 -58.4(10) . . . . ?
N3 C22 C23 C24 173.3(8) . . . . ?
N4 C17 C18 C19 56.5(8) . . . . ?
O3 C22 C23 C24 -5.7(13) . . . . ?
O3 C22 N3 N4 -8.2(12) . . . . ?
O4 C27 N2 N1 7.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
