# 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_JMK271_2_123K
_database_code_depnum_ccdc_archive 'CCDC 1541161'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2015-09-18
_audit_creation_method           CRYSTALS_ver_14.61_build_5555

_oxford_structure_analysis_title 'C2c in C2/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Max Klein'


_exptl_crystal_recrystallization_method 
; 
CHCl3 / MeOH 
;
#end of refcif 
_cell_length_a                   20.777(2)
_cell_length_b                   11.6382(9)
_cell_length_c                   23.8738(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.074(7)
_cell_angle_gamma                90
_cell_volume                     5772.8(8)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -1.5491 0.6778 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C56 H64 Cl4 N6 O2 Zn2 
# Dc =      1.30 Fooo =   2344.00 Mu =     30.67 M =   1125.73
# Found Formula = C58 H72 Cl4 N6 O4 Zn2 
# Dc =      1.37 FOOO =   2488.00 Mu =     31.22 M =   1189.82

_chemical_formula_sum            'C58 H72 Cl4 N6 O4 Zn2'
_chemical_formula_moiety         'C58 H72 Cl4 N6 O4 Zn2'
_chemical_formula_weight         1189.82


_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70
_cell_measurement_temperature    123

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.120

_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    3.122

# Sheldrick geometric approximatio 0.73 0.88 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            34161
_reflns_number_total             5360
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5360 
# Theoretical number of reflections is about 11001 


_diffrn_reflns_theta_min         3.703
_diffrn_reflns_theta_max         70.247
_diffrn_measured_fraction_theta_max 0.972

_diffrn_reflns_theta_full        70.240
_diffrn_measured_fraction_theta_full 0.972


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              -24
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.80
_refine_diff_density_max         1.25


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     332
_refine_ls_number_parameters     332
_oxford_refine_ls_R_factor_ref   0.0747
_refine_ls_wR_factor_ref         0.1726
_refine_ls_goodness_of_fit_ref   0.7625
_refine_ls_shift/su_max          0.0027958
_refine_ls_shift/su_mean         0.0000850


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5330
_refine_ls_R_factor_all          0.0749
_refine_ls_wR_factor_all         0.1726

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5077
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_gt          0.1722

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.85 6.22 1.57 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.78486(2) 0.68184(4) 0.161701(19) 0.0356 1.0000 Uani . U . . . .
Cl1 Cl 0.77382(6) 0.85122(9) 0.12015(4) 0.0533 1.0000 Uani . U . . . .
Cl2 Cl 0.88097(5) 0.60300(10) 0.17755(4) 0.0469 1.0000 Uani . U . . . .
N1 N 0.74121(16) 0.6944(3) 0.23763(13) 0.0370 1.0000 Uani . U . . . .
N2 N 0.73991(15) 0.4307(3) 0.60975(12) 0.0341 1.0000 Uani . U . . . .
N3 N 0.69038(14) 0.6728(3) 0.44128(12) 0.0307 1.0000 Uani . U . . . .
C1 C 0.7602(2) 0.6301(4) 0.28057(16) 0.0426 1.0000 Uani . U . . . .
C2 C 0.7374(2) 0.6445(3) 0.33428(16) 0.0402 1.0000 Uani . U . . . .
C3 C 0.69294(17) 0.7308(3) 0.34530(14) 0.0313 1.0000 Uani . U . . . .
C4 C 0.6728(2) 0.7973(4) 0.30029(17) 0.0453 1.0000 Uani . U . . . .
C5 C 0.6974(2) 0.7766(4) 0.24792(17) 0.0476 1.0000 Uani . U . . . .
C6 C 0.66789(16) 0.7467(3) 0.40331(14) 0.0303 1.0000 Uani . U . . . .
C7 C 0.62244(17) 0.8315(3) 0.41598(15) 0.0314 1.0000 Uani . U . . . .
C8 C 0.59777(17) 0.8363(3) 0.47012(15) 0.0319 1.0000 Uani . U . . . .
C9 C 0.62096(17) 0.7598(3) 0.50939(15) 0.0327 1.0000 Uani . U . . . .
C10 C 0.66768(17) 0.6804(3) 0.49426(14) 0.0309 1.0000 Uani . U . . . .
C11 C 0.69370(17) 0.5950(3) 0.53426(14) 0.0310 1.0000 Uani . U . . . .
C12 C 0.72559(19) 0.4985(4) 0.51589(15) 0.0390 1.0000 Uani . U . . . .
C13 C 0.7473(2) 0.4184(4) 0.55431(16) 0.0406 1.0000 Uani . U . . . .
C14 C 0.70932(19) 0.5248(4) 0.62790(15) 0.0392 1.0000 Uani . U . . . .
C15 C 0.6854(2) 0.6076(3) 0.59221(15) 0.0386 1.0000 Uani . U . . . .
C16 C 0.54719(17) 0.9205(3) 0.48518(14) 0.0319 1.0000 Uani . U . . . .
C17 C 0.55578(17) 1.0360(3) 0.47308(14) 0.0328 1.0000 Uani . U . . . .
C18 C 0.50946(17) 1.1163(3) 0.48786(15) 0.0330 1.0000 Uani . U . . . .
C19 C 0.5744(2) 1.2751(4) 0.4566(2) 0.0504 1.0000 Uani . U . . . .
C20 C 0.5679(2) 1.4027(4) 0.4505(2) 0.0513 1.0000 Uani . U . . . .
C21 C 0.5138(3) 1.4386(4) 0.4127(2) 0.0582 1.0000 Uani . U . . . .
C22 C 0.5159(3) 1.5649(5) 0.3966(3) 0.0782 1.0000 Uani . U . . . .
C23 C 0.4589(6) 1.5971(9) 0.3608(6) 0.1840 1.0000 Uani . U . . . .
C24 C 0.4739(6) 1.7041(8) 0.3219(4) 0.1202 1.0000 Uani . U . . . .
C25 C 0.4479(5) 1.7920(7) 0.3581(4) 0.1074 1.0000 Uani . U . . . .
C26 C 0.4541(5) 1.9210(7) 0.3281(3) 0.1011 1.0000 Uani . U . . . .
C27 C 0.4197(4) 2.0078(7) 0.3600(3) 0.0941 1.0000 Uani . U . . . .
C28 C 0.4346(3) 2.1333(5) 0.3359(2) 0.0680 1.0000 Uani . U . . . .
O30 O 0.3361(4) 0.4276(8) 0.2430(4) 0.080(2) 0.5000 Uiso D U . . 1 .
C29 C 0.4037(4) 0.4069(13) 0.2386(6) 0.079(2) 0.5000 Uiso D U . . 1 .
O1 O 0.51525(13) 1.2317(2) 0.47920(12) 0.0412 1.0000 Uani . U . . . .
O2 O 0.3681(8) 0.3646(13) 0.2620(6) 0.139(4) 0.5000 Uiso D U . . 2 .
C30 C 0.3871(12) 0.4562(17) 0.2261(9) 0.137(4) 0.5000 Uiso D U . . 2 .
H11 H 0.7910 0.5713 0.2741 0.0488 1.0000 Uiso R . . . . .
H21 H 0.7521 0.5959 0.3636 0.0460 1.0000 Uiso R . . . . .
H41 H 0.6425 0.8573 0.3057 0.0519 1.0000 Uiso R . . . . .
H51 H 0.6821 0.8219 0.2176 0.0549 1.0000 Uiso R . . . . .
H71 H 0.6090 0.8850 0.3883 0.0347 1.0000 Uiso R . . . . .
H91 H 0.6051 0.7620 0.5467 0.0366 1.0000 Uiso R . . . . .
H121 H 0.7328 0.4866 0.4770 0.0436 1.0000 Uiso R . . . . .
H131 H 0.7690 0.3521 0.5408 0.0464 1.0000 Uiso R . . . . .
H141 H 0.7039 0.5349 0.6671 0.0445 1.0000 Uiso R . . . . .
H151 H 0.6635 0.6726 0.6069 0.0438 1.0000 Uiso R . . . . .
H171 H 0.5937 1.0608 0.4544 0.0367 1.0000 Uiso R . . . . .
H191 H 0.6091 1.2582 0.4812 0.0561 1.0000 Uiso R . . . . .
H192 H 0.5823 1.2411 0.4211 0.0561 1.0000 Uiso R . . . . .
H201 H 0.5609 1.4351 0.4865 0.0585 1.0000 Uiso R . . . . .
H202 H 0.6070 1.4316 0.4355 0.0585 1.0000 Uiso R . . . . .
H211 H 0.4744 1.4239 0.4316 0.0657 1.0000 Uiso R . . . . .
H212 H 0.5158 1.3935 0.3796 0.0657 1.0000 Uiso R . . . . .
H221 H 0.5159 1.6102 0.4297 0.0918 1.0000 Uiso R . . . . .
H222 H 0.5543 1.5790 0.3761 0.0918 1.0000 Uiso R . . . . .
H231 H 0.4247 1.6182 0.3851 0.2224 1.0000 Uiso R . . . . .
H232 H 0.4462 1.5332 0.3387 0.2224 1.0000 Uiso R . . . . .
H241 H 0.5183 1.7129 0.3138 0.1459 1.0000 Uiso R . . . . .
H242 H 0.4503 1.6982 0.2879 0.1459 1.0000 Uiso R . . . . .
H251 H 0.4729 1.7942 0.3913 0.1301 1.0000 Uiso R . . . . .
H252 H 0.4043 1.7758 0.3673 0.1301 1.0000 Uiso R . . . . .
H261 H 0.4980 1.9408 0.3226 0.1171 1.0000 Uiso R . . . . .
H262 H 0.4330 1.9163 0.2928 0.1171 1.0000 Uiso R . . . . .
H271 H 0.4359 2.0040 0.3972 0.1121 1.0000 Uiso R . . . . .
H272 H 0.3746 1.9944 0.3603 0.1121 1.0000 Uiso R . . . . .
H281 H 0.4137 2.1884 0.3589 0.0835 1.0000 Uiso R . . . . .
H282 H 0.4796 2.1481 0.3356 0.0835 1.0000 Uiso R . . . . .
H283 H 0.4183 2.1384 0.2988 0.0835 1.0000 Uiso R . . . . .
H20 H 0.3481 0.3193 0.2369 0.1726 0.5000 Uiso R . . . 2 .
H30 H 0.3234 0.3663 0.2228 0.0937 0.5000 Uiso R . . . 1 .
H291 H 0.4271 0.4649 0.2579 0.0926 0.5000 Uiso R . . . 1 .
H292 H 0.4140 0.3339 0.2540 0.0926 0.5000 Uiso R . . . 1 .
H293 H 0.4147 0.4082 0.2000 0.0926 0.5000 Uiso R . . . 1 .
H301 H 0.4098 0.5135 0.2464 0.1703 0.5000 Uiso R . . . 2 .
H302 H 0.4143 0.4251 0.1979 0.1703 0.5000 Uiso R . . . 2 .
H303 H 0.3502 0.4893 0.2091 0.1703 0.5000 Uiso R . . . 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.047985(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N2 5_564 2.031(3) yes
Zn1 . Cl1 . 2.2185(12) yes
Zn1 . Cl2 . 2.2294(12) yes
Zn1 . N1 . 2.033(3) yes
N1 . C1 . 1.329(5) yes
N1 . C5 . 1.344(5) yes
N2 . C13 . 1.340(5) yes
N2 . C14 . 1.339(5) yes
N3 . C6 . 1.334(5) yes
N3 . C10 . 1.353(5) yes
C1 . C2 . 1.378(5) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.389(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.388(5) yes
C3 . C6 . 1.492(5) yes
C4 . C5 . 1.372(6) yes
C4 . H41 . 0.950 no
C5 . H51 . 0.950 no
C6 . C7 . 1.399(5) yes
C7 . C8 . 1.392(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.379(5) yes
C8 . C16 . 1.482(5) yes
C9 . C10 . 1.389(5) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.480(5) yes
C11 . C12 . 1.376(5) yes
C11 . C15 . 1.402(5) yes
C12 . C13 . 1.383(5) yes
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C14 . C15 . 1.379(6) yes
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C16 . C18 2_676 1.409(5) yes
C16 . C17 . 1.387(5) yes
C17 . C18 . 1.387(5) yes
C17 . H171 . 0.950 no
C18 . O1 . 1.365(5) yes
C19 . C20 . 1.498(6) yes
C19 . O1 . 1.435(5) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C20 . C21 . 1.501(8) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.520(7) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.506(11) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . C24 . 1.585(12) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . C25 . 1.443(12) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.668(11) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C26 . C27 . 1.452(10) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C27 . C28 . 1.601(10) yes
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
O30 . C29 . 1.428(5) yes
O30 . H30 . 0.900 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
O2 . C30 . 1.425(5) yes
O2 . H20 . 0.900 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 5_564 Zn1 . Cl1 . 104.65(10) yes
N2 5_564 Zn1 . Cl2 . 104.44(10) yes
Cl1 . Zn1 . Cl2 . 122.26(5) yes
N2 5_564 Zn1 . N1 . 112.67(13) yes
Cl1 . Zn1 . N1 . 106.80(10) yes
Cl2 . Zn1 . N1 . 106.18(10) yes
Zn1 . N1 . C1 . 121.0(3) yes
Zn1 . N1 . C5 . 121.1(3) yes
C1 . N1 . C5 . 117.4(3) yes
Zn1 5_565 N2 . C13 . 118.8(3) yes
Zn1 5_565 N2 . C14 . 123.3(2) yes
C13 . N2 . C14 . 117.5(3) yes
C6 . N3 . C10 . 118.1(3) yes
N1 . C1 . C2 . 123.1(4) yes
N1 . C1 . H11 . 118.6 no
C2 . C1 . H11 . 118.2 no
C1 . C2 . C3 . 119.6(4) yes
C1 . C2 . H21 . 120.1 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 117.1(3) yes
C2 . C3 . C6 . 119.9(3) yes
C4 . C3 . C6 . 123.0(3) yes
C3 . C4 . C5 . 119.7(4) yes
C3 . C4 . H41 . 120.3 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . N1 . 123.0(4) yes
C4 . C5 . H51 . 118.3 no
N1 . C5 . H51 . 118.7 no
C3 . C6 . N3 . 115.4(3) yes
C3 . C6 . C7 . 121.6(3) yes
N3 . C6 . C7 . 123.0(3) yes
C6 . C7 . C8 . 118.6(3) yes
C6 . C7 . H71 . 120.7 no
C8 . C7 . H71 . 120.7 no
C7 . C8 . C9 . 118.5(3) yes
C7 . C8 . C16 . 120.9(3) yes
C9 . C8 . C16 . 120.6(3) yes
C8 . C9 . C10 . 119.8(3) yes
C8 . C9 . H91 . 119.9 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . N3 . 122.1(3) yes
C9 . C10 . C11 . 122.3(3) yes
N3 . C10 . C11 . 115.6(3) yes
C10 . C11 . C12 . 121.2(3) yes
C10 . C11 . C15 . 121.4(3) yes
C12 . C11 . C15 . 117.4(3) yes
C11 . C12 . C13 . 119.7(3) yes
C11 . C12 . H121 . 120.5 no
C13 . C12 . H121 . 119.8 no
C12 . C13 . N2 . 123.1(4) yes
C12 . C13 . H131 . 118.5 no
N2 . C13 . H131 . 118.5 no
N2 . C14 . C15 . 122.9(3) yes
N2 . C14 . H141 . 118.5 no
C15 . C14 . H141 . 118.7 no
C11 . C15 . C14 . 119.5(4) yes
C11 . C15 . H151 . 120.5 no
C14 . C15 . H151 . 120.1 no
C8 . C16 . C18 2_676 120.2(3) yes
C8 . C16 . C17 . 120.0(3) yes
C18 2_676 C16 . C17 . 119.8(3) yes
C16 . C17 . C18 . 120.7(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 119.4 no
C16 2_676 C18 . C17 . 119.5(3) yes
C16 2_676 C18 . O1 . 116.2(3) yes
C17 . C18 . O1 . 124.3(3) yes
C20 . C19 . O1 . 107.9(3) yes
C20 . C19 . H191 . 109.5 no
O1 . C19 . H191 . 110.1 no
C20 . C19 . H192 . 110.0 no
O1 . C19 . H192 . 109.8 no
H191 . C19 . H192 . 109.5 no
C19 . C20 . C21 . 113.7(4) yes
C19 . C20 . H201 . 108.7 no
C21 . C20 . H201 . 108.5 no
C19 . C20 . H202 . 108.1 no
C21 . C20 . H202 . 108.4 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 113.6(4) yes
C20 . C21 . H211 . 108.0 no
C22 . C21 . H211 . 108.6 no
C20 . C21 . H212 . 108.3 no
C22 . C21 . H212 . 108.8 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 111.2(6) yes
C21 . C22 . H221 . 109.0 no
C23 . C22 . H221 . 109.4 no
C21 . C22 . H222 . 108.8 no
C23 . C22 . H222 . 109.0 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . C24 . 111.9(9) yes
C22 . C23 . H231 . 107.9 no
C24 . C23 . H231 . 107.6 no
C22 . C23 . H232 . 109.7 no
C24 . C23 . H232 . 110.2 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . C25 . 97.6(9) yes
C23 . C24 . H241 . 113.3 no
C25 . C24 . H241 . 114.2 no
C23 . C24 . H242 . 110.0 no
C25 . C24 . H242 . 111.7 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . C26 . 110.6(8) yes
C24 . C25 . H251 . 108.3 no
C26 . C25 . H251 . 107.0 no
C24 . C25 . H252 . 110.8 no
C26 . C25 . H252 . 110.6 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . C27 . 111.3(7) yes
C25 . C26 . H261 . 110.6 no
C27 . C26 . H261 . 112.1 no
C25 . C26 . H262 . 107.0 no
C27 . C26 . H262 . 106.2 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . C28 . 110.5(6) yes
C26 . C27 . H271 . 106.5 no
C28 . C27 . H271 . 108.0 no
C26 . C27 . H272 . 112.1 no
C28 . C27 . H272 . 110.1 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . H281 . 108.6 no
C27 . C28 . H282 . 111.0 no
H281 . C28 . H282 . 109.5 no
C27 . C28 . H283 . 108.9 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
C29 . O30 . H30 . 96.6 no
O30 . C29 . H291 . 110.4 no
O30 . C29 . H292 . 110.2 no
H291 . C29 . H292 . 109.5 no
O30 . C29 . H293 . 107.9 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
C19 . O1 . C18 . 118.6(3) yes
C30 . O2 . H20 . 99.5 no
O2 . C30 . H301 . 110.8 no
O2 . C30 . H302 . 107.9 no
H301 . C30 . H302 . 109.5 no
O2 . C30 . H303 . 109.7 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 2 3 x .
-1 1 6 x .
-4 0 2 x .
4 2 1 x .
-1 1 12 x .
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1541159'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;

_exptl_crystal_recrystallization_method 
; 
 
;

#see the bottom part of the file for the full list of the applied restraints. 

#end of refcif 
_cell_length_a                   35.9593(6)
_cell_length_b                   35.9593(6)
_cell_length_c                   25.1227(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     28133.2(9)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0137 0.0067 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.9337 1.0007 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0241 0.0134 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0389 0.0241 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -2.7469 0.5280 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            9

# Given Formula = C54 H44 Br4 N6 O3 Zn2 
# Dc =      0.68 Fooo =   5706.00 Mu =     14.10 M =   1275.36
# Found Formula = C54 H44 Br4 N6 O3 Zn2 
# Dc =      0.68 FOOO =   5706.00 Mu =     14.10 M =   1275.36

_chemical_formula_sum            'C54 H44 Br4 N6 O3 Zn2'
_chemical_formula_moiety         '2(C27 H22 Br2 N3 O Zn), O'
_chemical_compound_source        ?
_chemical_formula_weight         1275.36


_cell_measurement_reflns_used    144266
_cell_measurement_theta_min      3
_cell_measurement_theta_max      57
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    0.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5706
_exptl_absorpt_coefficient_mu    1.410

# Sheldrick geometric approximatio 0.84 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_device       Area
_diffrn_detector                 Pilatus300K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Metaljet D2'
_diffrn_source_voltage           70
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            140567
_reflns_number_total             12851
_diffrn_reflns_av_R_equivalents  0.073
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12851 
# Theoretical number of reflections is about 25481 


_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         57.463
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        52.800
_diffrn_measured_fraction_theta_full 1.000


_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -44
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              44
_reflns_limit_l_min              0
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.34
_refine_diff_density_max         0.70


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     9
_refine_ls_number_parameters     316
_oxford_refine_ls_R_factor_ref   0.0878
_refine_ls_wR_factor_ref         0.0710
_refine_ls_goodness_of_fit_ref   0.9393
_refine_ls_shift/su_max          0.0038672
_refine_ls_shift/su_mean         0.0005514


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12799
_refine_ls_R_factor_all          0.1242
_refine_ls_wR_factor_all         0.0924

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6571
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_gt          0.0719

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.05 2.68 1.16 
;

# start Validation Reply Form
_vrf_PLAT602_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: With the exception of on half-occupied water molecule no inter-
pretation of the residual electron density in terms of molecules was possible.
Trials to use SQUEEZE did not improve the refinement results. This is why the
structure is presented in its current state of refinement, which only shows
the framework without all guest molecules which are for sure present in non-
ordered way in the big cavities of this structure.
;
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          54 Note  
RESPONSE: The difficulty to measure these crystals is probably responsible
for the missing reflections, which have been suppressed by the integration
software.
;
_vrf_PLAT049_1                   
;
PROBLEM: Calculated Density less than 1.0 gcm-3 .........     0.6775 Check
RESPONSE: The impossibility to identify the solvent molecules in the huge
cavities of this structure leads as expected to this calculated density 
which is too low.
;
# end Validation Reply Form

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.32862(2) 0.30997(2) 0.673132(19) 0.1109 1.0000 Uani . . . . . .
Br1 Br 0.282047(18) 0.262579(17) 0.738915(17) 0.1254 1.0000 Uani . . . . . .
Br2 Br 0.37090(2) 0.29637(2) 0.613941(19) 0.1382 1.0000 Uani . . . . . .
N1 N 0.37041(13) 0.36516(13) 0.71330(11) 0.1113 1.0000 Uani . . . . . .
N2 N 0.49636(12) 0.50213(12) 0.77460(11) 0.1194 1.0000 Uani . . . . . .
N3 N 0.63211(13) 0.62413(12) 0.70564(11) 0.1106 1.0000 Uani . . . . . .
O1 O 0.49015(12) 0.43157(12) 0.93805(11) 0.1360 1.0000 Uani . . . . . .
C1 C 0.36190(16) 0.37201(17) 0.76293(15) 0.1184 1.0000 Uani . . . . . .
C2 C 0.39140(16) 0.40610(17) 0.79214(14) 0.1208 1.0000 Uani . . . . . .
C3 C 0.43032(16) 0.43468(16) 0.77136(14) 0.1152 1.0000 Uani . . . . . .
C4 C 0.43828(18) 0.42764(17) 0.71868(15) 0.1289 1.0000 Uani . . . . . .
C5 C 0.40788(18) 0.39252(18) 0.69241(14) 0.1276 1.0000 Uani . . . . . .
C6 C 0.46484(17) 0.47026(17) 0.80216(15) 0.1241 1.0000 Uani . . . . . .
C7 C 0.46447(16) 0.46850(16) 0.85805(14) 0.1224 1.0000 Uani . . . . . .
C8 C 0.49674(17) 0.50200(17) 0.88545(14) 0.1327 1.0000 Uani . . . . . .
C9 C 0.52914(16) 0.53599(15) 0.85718(14) 0.1221 1.0000 Uani . . . . . .
C10 C 0.52760(17) 0.53465(16) 0.80126(14) 0.1258 1.0000 Uani . . . . . .
C11 C 0.59910(18) 0.58905(19) 0.68526(16) 0.1358 1.0000 Uani . . . . . .
C12 C 0.56529(19) 0.56184(19) 0.71409(16) 0.1458 1.0000 Uani . . . . . .
C13 C 0.56323(16) 0.56785(15) 0.76832(14) 0.1151 1.0000 Uani . . . . . .
C14 C 0.59733(17) 0.60391(17) 0.78909(15) 0.1268 1.0000 Uani . . . . . .
C15 C 0.63082(17) 0.63160(17) 0.75768(15) 0.1248 1.0000 Uani . . . . . .
C16 C 0.50396(16) 0.53593(17) 0.97455(15) 0.1337 1.0000 Uani . . . . . .
C17 C 0.49821(16) 0.50063(17) 0.94522(15) 0.1256 1.0000 Uani . . . . . .
C18 C 0.49453(15) 0.46480(16) 0.97005(15) 0.1249 1.0000 Uani . . . . . .
C19 C 0.4933(3) 0.3968(2) 0.9613(2) 0.1625 1.0000 Uani D . . . . .
C20 C 0.4898(2) 0.3677(2) 0.9178(2) 0.1694 1.0000 Uani D . . . . .
C21 C 0.4471(2) 0.3462(2) 0.8932(3) 0.1758 1.0000 Uani D . . . . .
C22 C 0.4448(3) 0.3198(3) 0.8448(3) 0.1975 1.0000 Uani D . . . . .
C23 C 0.4359(3) 0.3278(3) 0.7956(3) 0.1990 1.0000 Uani D . . . . .
C24 C 0.4271(4) 0.3019(4) 0.7530(3) 0.2133 1.0000 Uani D . . . . .
C25 C 0.4332(3) 0.2688(3) 0.7561(4) 0.2215 1.0000 Uani D . . . . .
C26 C 0.4427(7) 0.2603(5) 0.8038(6) 0.3353 1.0000 Uani D . . . . .
C27 C 0.4483(5) 0.2840(4) 0.8478(5) 0.2919 1.0000 Uani D . . . . .
H11 H 0.3351 0.3528 0.7780 0.1400 1.0000 Uiso R . . . . .
H21 H 0.3848 0.4106 0.8264 0.1453 1.0000 Uiso R . . . . .
H41 H 0.4639 0.4465 0.7020 0.1505 1.0000 Uiso R . . . . .
H51 H 0.4138 0.3880 0.6577 0.1520 1.0000 Uiso R . . . . .
H71 H 0.4422 0.4454 0.8760 0.1486 1.0000 Uiso R . . . . .
H91 H 0.5519 0.5588 0.8750 0.1479 1.0000 Uiso R . . . . .
H111 H 0.5996 0.5834 0.6493 0.1598 1.0000 Uiso R . . . . .
H121 H 0.5430 0.5384 0.6976 0.1751 1.0000 Uiso R . . . . .
H141 H 0.5975 0.6097 0.8246 0.1499 1.0000 Uiso R . . . . .
H151 H 0.6534 0.6563 0.7731 0.1459 1.0000 Uiso R . . . . .
H161 H 0.5063 0.5598 0.9579 0.1569 1.0000 Uiso R . . . . .
H191 H 0.4705 0.3815 0.9870 0.1909 1.0000 Uiso R . . . . .
H192 H 0.5209 0.4075 0.9789 0.1908 1.0000 Uiso R . . . . .
H201 H 0.5092 0.3841 0.8892 0.2060 1.0000 Uiso R . . . . .
H202 H 0.4964 0.3463 0.9315 0.2061 1.0000 Uiso R . . . . .
H211 H 0.4277 0.3263 0.9196 0.2140 1.0000 Uiso R . . . . .
H212 H 0.4388 0.3671 0.8838 0.2141 1.0000 Uiso R . . . . .
H231 H 0.4355 0.3530 0.7900 0.2352 1.0000 Uiso R . . . . .
H241 H 0.4172 0.3078 0.7217 0.2491 1.0000 Uiso R . . . . .
H251 H 0.4302 0.2518 0.7268 0.2601 1.0000 Uiso R . . . . .
H261 H 0.4453 0.2359 0.8074 0.4060 1.0000 Uiso R . . . . .
H271 H 0.4537 0.2756 0.8807 0.3638 1.0000 Uiso R . . . . .
O2 O 0.1676(4) 0.2203(5) 0.6982(6) 0.2276 0.5000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.05997(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N3 12_456 2.052(4) yes
Zn1 . Br1 . 2.3635(8) yes
Zn1 . Br2 . 2.3462(8) yes
Zn1 . N1 . 2.058(3) yes
N1 . C1 . 1.336(5) yes
N1 . C5 . 1.317(6) yes
N2 . C6 . 1.334(6) yes
N2 . C10 . 1.328(6) yes
N3 . C11 . 1.328(6) yes
N3 . C15 . 1.340(5) yes
O1 . C18 . 1.382(6) yes
O1 . C19 . 1.435(8) yes
C1 . C2 . 1.366(6) yes
C1 . H11 . 0.938 no
C2 . C3 . 1.360(6) yes
C2 . H21 . 0.928 no
C3 . C4 . 1.403(6) yes
C3 . C6 . 1.479(6) yes
C4 . C5 . 1.358(7) yes
C4 . H41 . 0.928 no
C5 . H51 . 0.932 no
C6 . C7 . 1.405(5) yes
C7 . C8 . 1.369(6) yes
C7 . H71 . 0.931 no
C8 . C9 . 1.390(6) yes
C8 . C17 . 1.504(5) yes
C9 . C10 . 1.406(5) yes
C9 . H91 . 0.934 no
C10 . C13 . 1.491(6) yes
C11 . C12 . 1.331(7) yes
C11 . H111 . 0.930 no
C12 . C13 . 1.387(6) yes
C12 . H121 . 0.922 no
C13 . C14 . 1.366(6) yes
C14 . C15 . 1.366(6) yes
C14 . H141 . 0.915 no
C15 . H151 . 0.937 no
C16 . C18 2_667 1.393(5) yes
C16 . C17 . 1.391(7) yes
C16 . H161 . 0.921 no
C17 . C18 . 1.377(8) yes
C19 . C20 . 1.475(7) yes
C19 . H191 . 0.969 no
C19 . H192 . 0.972 no
C20 . C21 . 1.465(7) yes
C20 . H201 . 0.971 no
C20 . H202 . 0.972 no
C21 . C22 . 1.518(7) yes
C21 . H211 . 0.969 no
C21 . H212 . 0.969 no
C22 . C23 . 1.341(7) yes
C22 . C27 . 1.359(8) yes
C23 . C24 . 1.347(7) yes
C23 . H231 . 0.925 no
C24 . C25 . 1.317(8) yes
C24 . H241 . 0.931 no
C25 . C26 . 1.323(9) yes
C25 . H251 . 0.926 no
C26 . C27 . 1.349(9) yes
C26 . H261 . 0.932 no
C27 . H271 . 0.934 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 12_456 Zn1 . Br1 . 104.90(11) yes
N3 12_456 Zn1 . Br2 . 106.83(10) yes
Br1 . Zn1 . Br2 . 126.32(4) yes
N3 12_456 Zn1 . N1 . 105.99(15) yes
Br1 . Zn1 . N1 . 105.36(11) yes
Br2 . Zn1 . N1 . 105.97(11) yes
Zn1 . N1 . C1 . 120.8(3) yes
Zn1 . N1 . C5 . 120.4(3) yes
C1 . N1 . C5 . 118.5(4) yes
C6 . N2 . C10 . 118.4(3) yes
Zn1 18_556 N3 . C11 . 120.6(3) yes
Zn1 18_556 N3 . C15 . 121.6(3) yes
C11 . N3 . C15 . 117.5(4) yes
C18 . O1 . C19 . 119.4(4) yes
N1 . C1 . C2 . 121.3(4) yes
N1 . C1 . H11 . 119.0 no
C2 . C1 . H11 . 119.6 no
C1 . C2 . C3 . 121.1(4) yes
C1 . C2 . H21 . 120.2 no
C3 . C2 . H21 . 118.7 no
C2 . C3 . C4 . 116.8(4) yes
C2 . C3 . C6 . 123.7(3) yes
C4 . C3 . C6 . 119.4(4) yes
C3 . C4 . C5 . 119.0(5) yes
C3 . C4 . H41 . 120.8 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . N1 . 123.2(4) yes
C4 . C5 . H51 . 118.0 no
N1 . C5 . H51 . 118.8 no
C3 . C6 . N2 . 117.2(3) yes
C3 . C6 . C7 . 119.9(4) yes
N2 . C6 . C7 . 122.8(4) yes
C6 . C7 . C8 . 118.6(4) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 120.9 no
C7 . C8 . C9 . 119.1(3) yes
C7 . C8 . C17 . 120.1(4) yes
C9 . C8 . C17 . 120.7(4) yes
C8 . C9 . C10 . 118.6(4) yes
C8 . C9 . H91 . 120.6 no
C10 . C9 . H91 . 120.7 no
C9 . C10 . N2 . 122.4(4) yes
C9 . C10 . C13 . 121.6(4) yes
N2 . C10 . C13 . 115.8(3) yes
N3 . C11 . C12 . 122.9(4) yes
N3 . C11 . H111 . 118.5 no
C12 . C11 . H111 . 118.7 no
C11 . C12 . C13 . 121.4(5) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 119.6 no
C10 . C13 . C12 . 120.8(4) yes
C10 . C13 . C14 . 123.5(3) yes
C12 . C13 . C14 . 115.5(4) yes
C13 . C14 . C15 . 121.1(4) yes
C13 . C14 . H141 . 119.3 no
C15 . C14 . H141 . 119.6 no
C14 . C15 . N3 . 121.6(4) yes
C14 . C15 . H151 . 118.9 no
N3 . C15 . H151 . 119.5 no
C18 2_667 C16 . C17 . 120.1(5) yes
C18 2_667 C16 . H161 . 119.0 no
C17 . C16 . H161 . 120.9 no
C8 . C17 . C16 . 119.4(5) yes
C8 . C17 . C18 . 119.6(4) yes
C16 . C17 . C18 . 121.0(4) yes
C16 2_667 C18 . O1 . 123.6(5) yes
C16 2_667 C18 . C17 . 118.9(5) yes
O1 . C18 . C17 . 117.5(4) yes
O1 . C19 . C20 . 107.5(5) yes
O1 . C19 . H191 . 110.8 no
C20 . C19 . H191 . 109.9 no
O1 . C19 . H192 . 110.5 no
C20 . C19 . H192 . 109.0 no
H191 . C19 . H192 . 109.1 no
C19 . C20 . C21 . 112.5(6) yes
C19 . C20 . H201 . 109.7 no
C21 . C20 . H201 . 104.7 no
C19 . C20 . H202 . 109.3 no
C21 . C20 . H202 . 109.8 no
H201 . C20 . H202 . 110.8 no
C20 . C21 . C22 . 112.5(6) yes
C20 . C21 . H211 . 106.2 no
C22 . C21 . H211 . 107.1 no
C20 . C21 . H212 . 110.0 no
C22 . C21 . H212 . 110.3 no
H211 . C21 . H212 . 110.5 no
C21 . C22 . C23 . 123.4(7) yes
C21 . C22 . C27 . 123.0(8) yes
C23 . C22 . C27 . 113.4(7) yes
C22 . C23 . C24 . 125.8(8) yes
C22 . C23 . H231 . 118.1 no
C24 . C23 . H231 . 116.1 no
C23 . C24 . C25 . 119.3(8) yes
C23 . C24 . H241 . 120.1 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C26 . 116.2(9) yes
C24 . C25 . H251 . 122.3 no
C26 . C25 . H251 . 121.5 no
C25 . C26 . C27 . 124.8(11) yes
C25 . C26 . H261 . 117.8 no
C27 . C26 . H261 . 117.4 no
C22 . C27 . C26 . 119.9(10) yes
C22 . C27 . H271 . 119.4 no
C26 . C27 . H271 . 120.7 no


####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1541160'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;

_exptl_crystal_recrystallization_method 
; 
 
;

#see the bottom part of the file for the full list of the applied restraints. 

#end of refcif 
_cell_length_a                   20.4985(9)
_cell_length_b                   11.6491(3)
_cell_length_c                   23.7457(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.737(4)
_cell_angle_gamma                90
_cell_volume                     5667.6(4)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0137 0.0067 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3281 0.5435 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0241 0.0134 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0389 0.0241 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn -2.7469 0.5280 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C48 H48 Cl4 N6 O2 Zn2 
# Dc =      1.19 Fooo =   2088.00 Mu =     20.36 M =   1013.52
# Found Formula = C48 H48 Cl4 N6 O2 Zn2 
# Dc =      1.19 FOOO =   2087.99 Mu =     20.36 M =   1013.52

_chemical_formula_sum            'C48 H48 Cl4 N6 O2 Zn2'
_chemical_formula_moiety         'C48 H48 Cl4 N6 O2 Zn2'
_chemical_compound_source        ?
_chemical_formula_weight         1013.52


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2087.991
_exptl_absorpt_coefficient_mu    2.036

# Sheldrick geometric approximatio 0.69 0.82 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.82
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_device       Area
_diffrn_detector                 Pilatus300K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Metaljet D2'
_diffrn_source_voltage           70
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            95099
_reflns_number_total             5516
_diffrn_reflns_av_R_equivalents  0.057
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5516 
# Theoretical number of reflections is about 11246 


_diffrn_reflns_theta_min         3.240
_diffrn_reflns_theta_max         56.095
_diffrn_measured_fraction_theta_max 0.979

_diffrn_reflns_theta_full        53.851
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_reflns_limit_h_min              -25
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              29

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.78


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_number_parameters     280
_oxford_refine_ls_R_factor_ref   0.0451
_refine_ls_wR_factor_ref         0.0510
_refine_ls_goodness_of_fit_ref   0.8726
_refine_ls_shift/su_max          0.0009057
_refine_ls_shift/su_mean         0.0000313


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5490
_refine_ls_R_factor_all          0.0676
_refine_ls_wR_factor_all         0.0578

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3189
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_gt          0.0510

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.58 1.37 1.56 0.413 0.410 
;

# start Validation Reply Form
_vrf_PLAT012_1                   
;
PROBLEM: No _shelx_res_checksum found in CIF.............     Please Check
RESPONSE: _shelx_res_checksum is and will only be available for
structures processed by SHELX
;
_vrf_PLAT183_1                   
;
PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do ! 
RESPONSE: The unit cell is refined at the end of the experiment using
all available reflections from the data collection
;
_vrf_PLAT184_1                   
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do ! 
RESPONSE: The unit cell is refined at the end of the experiment using
all available reflections from the data collection
;
_vrf_PLAT185_1                   
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do ! 
RESPONSE: The unit cell is refined at the end of the experiment using
all available reflections from the data collection
;
# end Validation Reply Form

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint

# SQUEEZE RESULTS (Version = 181115)
# 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 0.000 -0.276 0.250 350 68 ' '
2 0.000 0.276 0.750 349 68 ' '
3 0.500 0.224 0.250 350 68 ' '
4 0.500 -0.224 0.750 349 68 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_refine_special_details          
;Solvent molecules could not be identified in the residual electron density. 
For this reason SQUEEZE has been used to successfully refine the structure. 
Four cavities of about 350 cubic Angstrom have been identified, and in 
each one of these the contributions corresponding to 68 electrons have been 
removed. From crystallization there could be present CHCl3 or MeOH. So each 
cavity could contain 3 to 4 molecules of MeOH., SQUEEZE
;

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.78646(3) 0.68434(4) 0.16293(2) 0.0636 1.0000 Uani . . . . . .
Cl1 Cl 0.77330(6) 0.85167(9) 0.11988(4) 0.0797 1.0000 Uani . . . . . .
Cl2 Cl 0.88431(5) 0.60505(9) 0.18260(4) 0.0727 1.0000 Uani . . . . . .
N1 N 0.74279(16) 0.5690(3) 0.11024(12) 0.0599 1.0000 Uani . . . . . .
N2 N 0.68936(14) 0.3286(2) -0.05931(12) 0.0521 1.0000 Uani . . . . . .
N3 N 0.74093(17) 0.3044(2) -0.26235(12) 0.0618 1.0000 Uani . . . . . .
O1 O 0.51507(12) -0.2316(2) -0.02109(11) 0.0648 1.0000 Uani . . . . . .
C1 C 0.7131(2) 0.4746(3) 0.12831(15) 0.0634 1.0000 Uani . . . . . .
C2 C 0.68842(19) 0.3921(3) 0.09263(15) 0.0608 1.0000 Uani . . . . . .
C3 C 0.69534(17) 0.4048(3) 0.03442(14) 0.0542 1.0000 Uani . . . . . .
C4 C 0.72690(19) 0.5018(3) 0.01617(15) 0.0606 1.0000 Uani . . . . . .
C5 C 0.7492(2) 0.5814(3) 0.05452(15) 0.0642 1.0000 Uani . . . . . .
C6 C 0.66860(17) 0.3199(3) -0.00621(14) 0.0533 1.0000 Uani . . . . . .
C7 C 0.62255(18) 0.2395(3) 0.00884(14) 0.0568 1.0000 Uani . . . . . .
C8 C 0.59736(17) 0.1639(3) -0.03070(15) 0.0545 1.0000 Uani . . . . . .
C9 C 0.62023(17) 0.1708(3) -0.08539(14) 0.0554 1.0000 Uani . . . . . .
C10 C 0.66560(17) 0.2549(3) -0.09795(14) 0.0516 1.0000 Uani . . . . . .
C11 C 0.7596(2) 0.3696(3) -0.21862(17) 0.0739 1.0000 Uani . . . . . .
C12 C 0.7358(2) 0.3564(4) -0.16558(16) 0.0711 1.0000 Uani . . . . . .
C13 C 0.69006(18) 0.2707(3) -0.15585(14) 0.0536 1.0000 Uani . . . . . .
C14 C 0.6707(2) 0.2029(3) -0.20131(15) 0.0632 1.0000 Uani . . . . . .
C15 C 0.6970(2) 0.2213(3) -0.25309(16) 0.0643 1.0000 Uani . . . . . .
C16 C 0.54662(18) 0.0799(3) -0.01546(14) 0.0565 1.0000 Uani . . . . . .
C17 C 0.55480(18) -0.0359(3) -0.02786(15) 0.0590 1.0000 Uani . . . . . .
C18 C 0.50896(18) -0.1165(3) -0.01279(15) 0.0573 1.0000 Uani . . . . . .
C19 C 0.5715(2) -0.2738(3) -0.0491(2) 0.0724 1.0000 Uani . . . . . .
C20 C 0.5654(2) -0.4022(3) -0.05407(19) 0.0717 1.0000 Uani . . . . . .
C21 C 0.5062(2) -0.4439(3) -0.0862(2) 0.0764 1.0000 Uani . . . . . .
C22 C 0.5079(3) -0.5721(4) -0.0977(2) 0.0844 1.0000 Uani . . . . . .
C23 C 0.4425(4) -0.6211(5) -0.1206(3) 0.1150 1.0000 Uani . . . . . .
C24 C 0.4461(5) -0.7481(6) -0.1338(5) 0.1635 1.0000 Uani . . . . . .
H11 H 0.7106 0.4640 0.1670 0.0790 1.0000 Uiso R . . . . .
H21 H 0.6661 0.3298 0.1069 0.0741 1.0000 Uiso R . . . . .
H41 H 0.7335 0.5128 -0.0223 0.0790 1.0000 Uiso R . . . . .
H51 H 0.7700 0.6472 0.0421 0.0750 1.0000 Uiso R . . . . .
H71 H 0.6072 0.2381 0.0451 0.0711 1.0000 Uiso R . . . . .
H91 H 0.6044 0.1212 -0.1134 0.0700 1.0000 Uiso R . . . . .
H111 H 0.7896 0.4277 -0.2255 0.0851 1.0000 Uiso R . . . . .
H121 H 0.7495 0.4038 -0.1356 0.0900 1.0000 Uiso R . . . . .
H141 H 0.6400 0.1456 -0.1968 0.0741 1.0000 Uiso R . . . . .
H151 H 0.6840 0.1746 -0.2829 0.0781 1.0000 Uiso R . . . . .
H171 H 0.5914 -0.0595 -0.0468 0.0710 1.0000 Uiso R . . . . .
H191 H 0.5732 -0.2412 -0.0866 0.0930 1.0000 Uiso R . . . . .
H192 H 0.6106 -0.2533 -0.0273 0.0930 1.0000 Uiso R . . . . .
H201 H 0.6036 -0.4317 -0.0719 0.0860 1.0000 Uiso R . . . . .
H202 H 0.5635 -0.4326 -0.0163 0.0860 1.0000 Uiso R . . . . .
H211 H 0.5033 -0.4032 -0.1215 0.0960 1.0000 Uiso R . . . . .
H212 H 0.4679 -0.4277 -0.0650 0.0960 1.0000 Uiso R . . . . .
H221 H 0.5164 -0.6131 -0.0629 0.1050 1.0000 Uiso R . . . . .
H222 H 0.5422 -0.5877 -0.1237 0.1049 1.0000 Uiso R . . . . .
H231 H 0.4339 -0.5807 -0.1554 0.1510 1.0000 Uiso R . . . . .
H232 H 0.4080 -0.6050 -0.0948 0.1510 1.0000 Uiso R . . . . .
H241 H 0.4036 -0.7759 -0.1450 0.2220 1.0000 Uiso R . . . . .
H242 H 0.4761 -0.7614 -0.1635 0.2220 1.0000 Uiso R . . . . .
H243 H 0.4612 -0.7860 -0.1001 0.2220 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1956(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N3 5_565 2.034(3) yes
Zn1 . Cl1 . 2.2137(11) yes
Zn1 . Cl2 . 2.2445(12) yes
Zn1 . N1 . 2.026(3) yes
N1 . C1 . 1.334(5) yes
N1 . C5 . 1.341(4) yes
N2 . C6 . 1.347(4) yes
N2 . C10 . 1.337(5) yes
N3 . C11 . 1.333(5) yes
N3 . C15 . 1.344(5) yes
O1 . C18 . 1.361(4) yes
O1 . C19 . 1.439(4) yes
C1 . C2 . 1.368(6) yes
C1 . H11 . 0.929 no
C2 . C3 . 1.402(5) yes
C2 . H21 . 0.928 no
C3 . C4 . 1.379(5) yes
C3 . C6 . 1.475(5) yes
C4 . C5 . 1.368(6) yes
C4 . H41 . 0.936 no
C5 . H51 . 0.930 no
C6 . C7 . 1.385(5) yes
C7 . C8 . 1.376(6) yes
C7 . H71 . 0.927 no
C8 . C9 . 1.396(4) yes
C8 . C16 . 1.481(5) yes
C9 . C10 . 1.390(5) yes
C9 . H91 . 0.931 no
C10 . C13 . 1.489(4) yes
C11 . C12 . 1.373(5) yes
C11 . H111 . 0.932 no
C12 . C13 . 1.394(5) yes
C12 . H121 . 0.936 no
C13 . C14 . 1.385(5) yes
C14 . C15 . 1.374(5) yes
C14 . H141 . 0.927 no
C15 . H151 . 0.925 no
C16 . C18 2_655 1.406(5) yes
C16 . C17 . 1.392(5) yes
C17 . C18 . 1.384(5) yes
C17 . H171 . 0.928 no
C19 . C20 . 1.506(6) yes
C19 . H191 . 0.969 no
C19 . H192 . 0.970 no
C20 . C21 . 1.494(7) yes
C20 . H201 . 0.966 no
C20 . H202 . 0.967 no
C21 . C22 . 1.520(6) yes
C21 . H211 . 0.964 no
C21 . H212 . 0.964 no
C22 . C23 . 1.541(9) yes
C22 . H221 . 0.967 no
C22 . H222 . 0.966 no
C23 . C24 . 1.515(9) yes
C23 . H231 . 0.964 no
C23 . H232 . 0.965 no
C24 . H241 . 0.958 no
C24 . H242 . 0.961 no
C24 . H243 . 0.958 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 5_565 Zn1 . Cl1 . 107.06(9) yes
N3 5_565 Zn1 . Cl2 . 106.02(10) yes
Cl1 . Zn1 . Cl2 . 123.64(5) yes
N3 5_565 Zn1 . N1 . 112.07(12) yes
Cl1 . Zn1 . N1 . 104.68(9) yes
Cl2 . Zn1 . N1 . 103.35(9) yes
Zn1 . N1 . C1 . 123.1(2) yes
Zn1 . N1 . C5 . 118.9(3) yes
C1 . N1 . C5 . 117.7(3) yes
C6 . N2 . C10 . 118.4(3) yes
Zn1 5_564 N3 . C11 . 120.9(2) yes
Zn1 5_564 N3 . C15 . 121.1(2) yes
C11 . N3 . C15 . 117.4(3) yes
C18 . O1 . C19 . 118.8(3) yes
N1 . C1 . C2 . 122.9(3) yes
N1 . C1 . H11 . 117.8 no
C2 . C1 . H11 . 119.2 no
C1 . C2 . C3 . 119.3(3) yes
C1 . C2 . H21 . 120.0 no
C3 . C2 . H21 . 120.6 no
C2 . C3 . C4 . 117.3(3) yes
C2 . C3 . C6 . 121.9(3) yes
C4 . C3 . C6 . 120.8(3) yes
C3 . C4 . C5 . 119.8(3) yes
C3 . C4 . H41 . 120.1 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . N1 . 122.9(3) yes
C4 . C5 . H51 . 119.7 no
N1 . C5 . H51 . 117.4 no
C3 . C6 . N2 . 116.2(3) yes
C3 . C6 . C7 . 121.8(3) yes
N2 . C6 . C7 . 122.0(3) yes
C6 . C7 . C8 . 120.1(3) yes
C6 . C7 . H71 . 120.3 no
C8 . C7 . H71 . 119.6 no
C7 . C8 . C9 . 118.0(3) yes
C7 . C8 . C16 . 120.5(3) yes
C9 . C8 . C16 . 121.5(3) yes
C8 . C9 . C10 . 119.0(3) yes
C8 . C9 . H91 . 120.6 no
C10 . C9 . H91 . 120.4 no
C9 . C10 . N2 . 122.5(3) yes
C9 . C10 . C13 . 122.1(3) yes
N2 . C10 . C13 . 115.4(3) yes
N3 . C11 . C12 . 123.3(4) yes
N3 . C11 . H111 . 117.0 no
C12 . C11 . H111 . 119.7 no
C11 . C12 . C13 . 119.4(4) yes
C11 . C12 . H121 . 121.6 no
C13 . C12 . H121 . 118.9 no
C10 . C13 . C12 . 119.2(3) yes
C10 . C13 . C14 . 123.5(3) yes
C12 . C13 . C14 . 117.2(3) yes
C13 . C14 . C15 . 119.8(3) yes
C13 . C14 . H141 . 119.9 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . N3 . 122.8(4) yes
C14 . C15 . H151 . 118.6 no
N3 . C15 . H151 . 118.6 no
C8 . C16 . C18 2_655 120.1(3) yes
C8 . C16 . C17 . 119.9(3) yes
C18 2_655 C16 . C17 . 120.0(3) yes
C16 . C17 . C18 . 121.1(3) yes
C16 . C17 . H171 . 119.6 no
C18 . C17 . H171 . 119.3 no
C16 2_655 C18 . C17 . 118.9(3) yes
C16 2_655 C18 . O1 . 116.6(3) yes
C17 . C18 . O1 . 124.4(3) yes
O1 . C19 . C20 . 108.0(3) yes
O1 . C19 . H191 . 110.1 no
C20 . C19 . H191 . 108.8 no
O1 . C19 . H192 . 109.3 no
C20 . C19 . H192 . 110.6 no
H191 . C19 . H192 . 110.1 no
C19 . C20 . C21 . 115.3(4) yes
C19 . C20 . H201 . 108.7 no
C21 . C20 . H201 . 108.5 no
C19 . C20 . H202 . 107.3 no
C21 . C20 . H202 . 107.5 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 112.9(4) yes
C20 . C21 . H211 . 108.2 no
C22 . C21 . H211 . 109.1 no
C20 . C21 . H212 . 109.3 no
C22 . C21 . H212 . 108.1 no
H211 . C21 . H212 . 109.3 no
C21 . C22 . C23 . 113.8(4) yes
C21 . C22 . H221 . 109.6 no
C23 . C22 . H221 . 104.5 no
C21 . C22 . H222 . 108.7 no
C23 . C22 . H222 . 110.4 no
H221 . C22 . H222 . 109.8 no
C22 . C23 . C24 . 112.8(5) yes
C22 . C23 . H231 . 104.7 no
C24 . C23 . H231 . 107.9 no
C22 . C23 . H232 . 110.5 no
C24 . C23 . H232 . 111.3 no
H231 . C23 . H232 . 109.3 no
C23 . C24 . H241 . 109.8 no
C23 . C24 . H242 . 110.3 no
H241 . C24 . H242 . 109.8 no
C23 . C24 . H243 . 107.0 no
H241 . C24 . H243 . 110.1 no
H242 . C24 . H243 . 109.9 no


