#------------------------------------------------------------------------------
#$Date: 2020-06-18 04:19:05 +0300 (Thu, 18 Jun 2020) $
#$Revision: 253225 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558355.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558355
loop_
_publ_author_name
'Dick, Benjamin L.'
'Patel, Ashay'
'Cohen, Seth M.'
_publ_section_title
;
 Effect of Heterocycle Content on Metal Binding Isostere Coordination
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02717K
_journal_year                    2020
_chemical_formula_moiety         'C38 H32 B N7 O3 Zn, 0.5(C6 H6), 0.5(C5 H12)'
_chemical_formula_sum            'C43.5 H41 B N7 O3 Zn'
_chemical_formula_weight         786.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-29
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.120(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5694(12)
_cell_length_b                   14.5978(11)
_cell_length_c                   17.7711(14)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.48
_cell_volume                     3880.2(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.044
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0494 before and 0.0437 after correction. The Ratio of minimum to maximum transmission is 0.9089. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene/methanol/pentane'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0386P)²+4.0557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5831
_reflns_number_total             7655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02717k2.cif
_cod_data_source_block           Tp_MePh_Zn_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C43.50 H41 B N7 O3 Zn'
_cod_database_code               1558355
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.875
_shelx_estimated_absorpt_t_min   0.772
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C46, C44, C49, C45, C48, C47
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C44) = Uanis(C40)
Uanis(C42) = Uanis(C46)
4. Rigid body (RIGU) restrains
 C48, C49, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C48(0.5) H2(0.5) C47(0.5) H6(0.5) C46(0.5) H0AA(0.5) C45(0.5)
 H4(0.5) C44(0.5) H1(0.5) C49(0.5) H3(0.5) C41(0.5) H3AA(0.5) H3AB(0.5)
 C42(0.5) H4AA(0.5) H4AB(0.5) C43(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5) C39(0.5)
 H1AA(0.5) H1AB(0.5) H1AC(0.5) C40(0.5) H2AA(0.5) H2AB(0.5)
6.a Ternary CH refined with riding coordinates:
 B1(H01N)
6.b Secondary CH2 refined with riding coordinates:
 C41(H3AA,H3AB), C42(H4AA,H4AB), C40(H2AA,H2AB)
6.c Aromatic/amide H refined with riding coordinates:
 C29(H00O), C20(H00M), C13(H00I), C23(H00J), C19(H00U), C30(H00N), C27(H00T),
 C28(H00V), C34(H00X), C10(H00Z), C26(H00K), C9(H01A), C36(H01C), C17(H01D),
 C18(H01B), C16(H011), C3(H013), C37(H015), C7(H016), C8(H017), C35(H018),
 C6(H019), C48(H2), C47(H6), C46(H0AA), C45(H4), C44(H1), C49(H3)
6.d Fitted hexagon refined as free rotating group:
 C48(C47,C46,C45,C44,C49)
6.e Idealised Me refined as rotating group:
 C21(H01E,H01F,H01G), C11(H01H,H01I,H01J), C1(H01K,H01L,H01M), C43(H5AA,H5AB,
 H5AC), C39(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54567(2) 0.74864(2) 0.40966(2) 0.01784(8) Uani 1 1 d . . . . .
O1 O 0.65723(10) 0.71438(10) 0.38909(9) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.66453(10) 0.64261(11) 0.50115(9) 0.0263(4) Uani 1 1 d . . . . .
O3 O 0.90853(11) 0.54724(14) 0.47925(10) 0.0369(4) Uani 1 1 d . . . . .
N3 N 0.38345(12) 0.84496(12) 0.33921(10) 0.0200(4) Uani 1 1 d . . . . .
N7 N 0.83069(13) 0.57424(15) 0.49995(11) 0.0300(5) Uani 1 1 d . . . . .
N6 N 0.44326(11) 0.66120(12) 0.40342(10) 0.0169(4) Uani 1 1 d . . . . .
N4 N 0.46534(12) 0.83167(12) 0.32527(10) 0.0196(4) Uani 1 1 d . . . . .
N5 N 0.37189(12) 0.70508(12) 0.41892(10) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.52893(13) 0.82847(12) 0.49781(10) 0.0228(4) Uani 1 1 d . . . . .
N1 N 0.44045(13) 0.85119(12) 0.48667(11) 0.0232(4) Uani 1 1 d . . . . .
C29 C 0.59433(16) 0.46211(16) 0.31349(14) 0.0288(5) Uani 1 1 d . . . . .
H00O H 0.634130 0.479860 0.284152 0.035 Uiso 1 1 calc R . . . .
C20 C 0.61929(15) 0.87034(15) 0.25802(13) 0.0248(5) Uani 1 1 d . . . . .
H00M H 0.633259 0.881195 0.312803 0.030 Uiso 1 1 calc R . . . .
C13 C 0.36969(15) 0.89098(16) 0.21814(13) 0.0249(5) Uani 1 1 d . . . . .
H00I H 0.346116 0.914953 0.166836 0.030 Uiso 1 1 calc R . . . .
C38 C 0.90080(15) 0.57828(18) 0.40518(14) 0.0299(6) Uani 1 1 d . . . . .
C5 C 0.67248(18) 0.85980(15) 0.59697(14) 0.0305(6) Uani 1 1 d . . . . .
C23 C 0.34438(14) 0.55651(15) 0.41912(12) 0.0192(4) Uani 1 1 d . . . . .
H00J H 0.316876 0.499292 0.423068 0.023 Uiso 1 1 calc R . . . .
C19 C 0.68692(16) 0.87059(18) 0.22131(15) 0.0331(6) Uani 1 1 d . . . . .
H00U H 0.746876 0.881807 0.250933 0.040 Uiso 1 1 calc R . . . .
C22 C 0.31198(14) 0.64231(15) 0.42857(12) 0.0207(5) Uani 1 1 d . . . . .
C2 C 0.43231(18) 0.90640(15) 0.54541(13) 0.0296(6) Uani 1 1 d . . . . .
C30 C 0.54127(15) 0.52710(15) 0.33554(13) 0.0224(5) Uani 1 1 d . . . . .
H00N H 0.543544 0.589022 0.319758 0.027 Uiso 1 1 calc R . . . .
C12 C 0.32498(15) 0.88028(15) 0.27446(13) 0.0232(5) Uani 1 1 d . . . . .
C4 C 0.57509(17) 0.87006(15) 0.56420(13) 0.0270(5) Uani 1 1 d . . . . .
C25 C 0.48459(13) 0.50270(14) 0.38059(12) 0.0162(4) Uani 1 1 d . . . . .
C31 C 0.69470(14) 0.65976(15) 0.44594(13) 0.0219(5) Uani 1 1 d . . . . .
C24 C 0.42614(14) 0.57092(14) 0.40248(11) 0.0166(4) Uani 1 1 d . . . . .
C27 C 0.53237(15) 0.34576(15) 0.37791(13) 0.0247(5) Uani 1 1 d . . . . .
H00T H 0.528810 0.283331 0.391844 0.030 Uiso 1 1 calc R . . . .
C14 C 0.45676(15) 0.85948(14) 0.25166(12) 0.0204(5) Uani 1 1 d . . . . .
C28 C 0.58940(16) 0.37141(16) 0.33417(14) 0.0274(5) Uani 1 1 d . . . . .
H00V H 0.625152 0.326655 0.318362 0.033 Uiso 1 1 calc R . . . .
C32 C 0.78056(14) 0.61855(15) 0.43986(13) 0.0216(5) Uani 1 1 d . . . . .
C34 C 0.79600(19) 0.65765(17) 0.29980(15) 0.0337(6) Uani 1 1 d . . . . .
H00X H 0.740286 0.687299 0.278127 0.040 Uiso 1 1 calc R . . . .
C15 C 0.53090(15) 0.85432(15) 0.21544(13) 0.0228(5) Uani 1 1 d . . . . .
C10 C 0.72995(17) 0.85005(16) 0.55023(14) 0.0312(6) Uani 1 1 d . . . . .
H00Z H 0.706501 0.849684 0.494844 0.037 Uiso 1 1 calc R . . . .
C33 C 0.81981(15) 0.62312(16) 0.37628(13) 0.0243(5) Uani 1 1 d . . . . .
C26 C 0.48032(14) 0.41108(15) 0.40150(12) 0.0194(5) Uani 1 1 d . . . . .
H00K H 0.441711 0.393286 0.431956 0.023 Uiso 1 1 calc R . . . .
C9 C 0.82122(19) 0.84085(17) 0.58349(16) 0.0392(6) Uani 1 1 d . . . . .
H01A H 0.860150 0.834018 0.551093 0.047 Uiso 1 1 calc R . . . .
C36 C 0.9397(2) 0.6035(2) 0.28949(18) 0.0454(7) Uani 1 1 d . . . . .
H01C H 0.980494 0.598850 0.258619 0.054 Uiso 1 1 calc R . . . .
C17 C 0.57981(19) 0.8366(3) 0.09901(16) 0.0512(9) Uani 1 1 d . . . . .
H01D H 0.566357 0.824399 0.044469 0.061 Uiso 1 1 calc R . . . .
C18 C 0.66754(18) 0.8546(2) 0.14188(16) 0.0475(8) Uani 1 1 d . . . . .
H01B H 0.713824 0.855855 0.116547 0.057 Uiso 1 1 calc R . . . .
C21 C 0.22618(16) 0.66806(17) 0.44520(16) 0.0326(6) Uani 1 1 d . . . . .
H01E H 0.238575 0.709546 0.490301 0.049 Uiso 1 1 calc GR . . . .
H01F H 0.196584 0.612753 0.456877 0.049 Uiso 1 1 calc GR . . . .
H01G H 0.187100 0.698786 0.399330 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.51229(16) 0.8365(2) 0.13553(14) 0.0348(6) Uani 1 1 d . . . . .
H011 H 0.452569 0.824184 0.105887 0.042 Uiso 1 1 calc R . . . .
C11 C 0.22960(16) 0.89914(18) 0.27009(15) 0.0321(6) Uani 1 1 d . . . . .
H01H H 0.198782 0.841266 0.273009 0.048 Uiso 1 1 calc GR . . . .
H01I H 0.200709 0.929900 0.220506 0.048 Uiso 1 1 calc GR . . . .
H01J H 0.226623 0.938636 0.313885 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.51662(19) 0.91990(16) 0.59533(14) 0.0318(6) Uani 1 1 d . . . . .
H013 H 0.531815 0.955944 0.641653 0.038 Uiso 1 1 calc R . . . .
C1 C 0.3443(2) 0.94131(18) 0.55072(15) 0.0400(7) Uani 1 1 d . . . . .
H01K H 0.314886 0.975106 0.502846 0.060 Uiso 1 1 calc GR . . . .
H01L H 0.353458 0.982163 0.596026 0.060 Uiso 1 1 calc GR . . . .
H01M H 0.306575 0.889632 0.556779 0.060 Uiso 1 1 calc GR . . . .
C37 C 0.96373(18) 0.5678(2) 0.36392(17) 0.0390(7) Uani 1 1 d . . . . .
H015 H 1.019407 0.538027 0.385519 0.047 Uiso 1 1 calc R . . . .
C7 C 0.7992(2) 0.85141(19) 0.71139(16) 0.0467(8) Uani 1 1 d . . . . .
H016 H 0.822967 0.851947 0.766742 0.056 Uiso 1 1 calc R . . . .
C8 C 0.8555(2) 0.84168(18) 0.66454(17) 0.0445(8) Uani 1 1 d . . . . .
H017 H 0.918018 0.835492 0.687585 0.053 Uiso 1 1 calc R . . . .
C35 C 0.8571(2) 0.64661(18) 0.25744(16) 0.0432(7) Uani 1 1 d . . . . .
H018 H 0.842993 0.668757 0.205161 0.052 Uiso 1 1 calc R . . . .
C6 C 0.7084(2) 0.86041(17) 0.67839(15) 0.0394(7) Uani 1 1 d . . . . .
H019 H 0.669860 0.867077 0.711180 0.047 Uiso 1 1 calc R . . . .
B1 B 0.36742(18) 0.81122(17) 0.41684(14) 0.0210(5) Uani 1 1 d . . . . .
H01N H 0.307183 0.831842 0.419764 0.025 Uiso 1 1 calc R . . . .
C48 C 0.4705(3) 0.4745(3) 0.1118(3) 0.0466(14) Uani 0.5 1 d . U P A 2
H2 H 0.413917 0.496475 0.114313 0.056 Uiso 0.5 1 calc R . P A 2
C47 C 0.4852(4) 0.3809(3) 0.1082(4) 0.076(2) Uani 0.5 1 d G U P A 2
H6 H 0.438617 0.338876 0.108202 0.091 Uiso 0.5 1 calc R . P A 2
C46 C 0.5680(5) 0.3488(4) 0.1045(4) 0.077(2) Uani 0.5 1 d G U P A 2
H0AA H 0.577993 0.284858 0.102003 0.092 Uiso 0.5 1 calc R . P A 2
C45 C 0.6361(3) 0.4104(6) 0.1044(3) 0.085(2) Uani 0.5 1 d G U P A 2
H4 H 0.692669 0.388436 0.101915 0.102 Uiso 0.5 1 calc R . P A 2
C44 C 0.6214(3) 0.5040(5) 0.1081(4) 0.0754(17) Uani 0.5 1 d G U P A 2
H1 H 0.667971 0.546035 0.108026 0.090 Uiso 0.5 1 calc R . P A 2
C49 C 0.5386(4) 0.5361(3) 0.1117(4) 0.0629(19) Uani 0.5 1 d G U P A 2
H3 H 0.528596 0.600055 0.114225 0.076 Uiso 0.5 1 calc R . P A 2
C41 C 0.5371(5) 0.4787(5) 0.1032(5) 0.0524(18) Uani 0.5 1 d . . P B 1
H3AA H 0.519143 0.498255 0.149954 0.063 Uiso 0.5 1 calc R . P B 1
H3AB H 0.489762 0.499145 0.056493 0.063 Uiso 0.5 1 calc R . P B 1
C42 C 0.5406(7) 0.3748(7) 0.1024(6) 0.077(2) Uani 0.5 1 d . . P B 1
H4AA H 0.556461 0.354940 0.054762 0.092 Uiso 0.5 1 calc R . P B 1
H4AB H 0.588859 0.354171 0.148279 0.092 Uiso 0.5 1 calc R . P B 1
C43 C 0.4564(6) 0.3287(6) 0.1042(6) 0.078(3) Uani 0.5 1 d . . P B 1
H5AA H 0.408084 0.347838 0.058692 0.116 Uiso 0.5 1 calc GR . P B 1
H5AB H 0.441201 0.345672 0.152360 0.116 Uiso 0.5 1 calc GR . P B 1
H5AC H 0.464170 0.262197 0.102866 0.116 Uiso 0.5 1 calc GR . P B 1
C39 C 0.6207(5) 0.6271(5) 0.1061(5) 0.071(2) Uani 0.5 1 d . . P B 1
H1AA H 0.574146 0.648862 0.060269 0.107 Uiso 0.5 1 calc GR . P B 1
H1AB H 0.678352 0.653622 0.105661 0.107 Uiso 0.5 1 calc GR . P B 1
H1AC H 0.605861 0.645872 0.153954 0.107 Uiso 0.5 1 calc GR . P B 1
C40 C 0.6259(6) 0.5294(8) 0.1037(6) 0.0754(17) Uani 0.5 1 d . . P B 1
H2AA H 0.673759 0.508420 0.149752 0.090 Uiso 0.5 1 calc R . P B 1
H2AB H 0.643259 0.511486 0.056207 0.090 Uiso 0.5 1 calc R . P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N6 124.15(7) . . ?
O1 Zn1 N4 114.18(7) . . ?
O1 Zn1 N2 127.51(7) . . ?
N6 Zn1 N4 91.22(7) . . ?
N6 Zn1 N2 97.86(7) . . ?
N2 Zn1 N4 92.41(7) . . ?
C31 O1 Zn1 104.21(14) . . ?
C38 O3 N7 107.77(17) . . ?
N4 N3 B1 120.07(17) . . ?
C12 N3 N4 109.74(17) . . ?
C12 N3 B1 129.85(19) . . ?
C32 N7 O3 106.60(18) . . ?
N5 N6 Zn1 111.33(13) . . ?
C24 N6 Zn1 140.42(14) . . ?
C24 N6 N5 106.91(17) . . ?
N3 N4 Zn1 110.92(12) . . ?
C14 N4 Zn1 139.88(15) . . ?
C14 N4 N3 106.63(17) . . ?
N6 N5 B1 119.61(18) . . ?
C22 N5 N6 109.51(17) . . ?
C22 N5 B1 130.70(19) . . ?
N1 N2 Zn1 111.45(13) . . ?
C4 N2 Zn1 141.83(17) . . ?
C4 N2 N1 106.70(18) . . ?
N2 N1 B1 120.54(17) . . ?
C2 N1 N2 109.69(19) . . ?
C2 N1 B1 129.7(2) . . ?
C30 C29 H00O 120.0 . . ?
C28 C29 H00O 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C19 C20 H00M 119.7 . . ?
C19 C20 C15 120.7(2) . . ?
C15 C20 H00M 119.7 . . ?
C12 C13 H00I 126.9 . . ?
C12 C13 C14 106.2(2) . . ?
C14 C13 H00I 126.9 . . ?
O3 C38 C33 110.0(2) . . ?
O3 C38 C37 126.0(2) . . ?
C37 C38 C33 124.1(2) . . ?
C10 C5 C4 122.6(2) . . ?
C10 C5 C6 118.8(3) . . ?
C6 C5 C4 118.7(2) . . ?
C22 C23 H00J 127.0 . . ?
C22 C23 C24 105.91(19) . . ?
C24 C23 H00J 127.0 . . ?
C20 C19 H00U 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H00U 119.9 . . ?
N5 C22 C23 108.17(18) . . ?
N5 C22 C21 122.7(2) . . ?
C23 C22 C21 129.1(2) . . ?
N1 C2 C3 107.8(2) . . ?
N1 C2 C1 122.5(2) . . ?
C3 C2 C1 129.7(2) . . ?
C29 C30 H00N 119.6 . . ?
C29 C30 C25 120.7(2) . . ?
C25 C30 H00N 119.6 . . ?
N3 C12 C13 107.71(19) . . ?
N3 C12 C11 122.6(2) . . ?
C13 C12 C11 129.7(2) . . ?
N2 C4 C5 122.8(2) . . ?
N2 C4 C3 109.6(2) . . ?
C3 C4 C5 127.6(2) . . ?
C30 C25 C24 121.05(19) . . ?
C30 C25 C26 118.90(19) . . ?
C26 C25 C24 119.96(19) . . ?
O1 C31 C32 114.20(19) . . ?
O2 C31 O1 124.2(2) . . ?
O2 C31 C32 121.6(2) . . ?
N6 C24 C23 109.48(18) . . ?
N6 C24 C25 122.11(19) . . ?
C23 C24 C25 128.24(19) . . ?
C28 C27 H00T 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C26 C27 H00T 119.9 . . ?
N4 C14 C13 109.7(2) . . ?
N4 C14 C15 122.26(19) . . ?
C13 C14 C15 128.0(2) . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H00V 120.0 . . ?
C27 C28 H00V 120.0 . . ?
N7 C32 C31 118.9(2) . . ?
N7 C32 C33 112.4(2) . . ?
C33 C32 C31 128.7(2) . . ?
C33 C34 H00X 121.6 . . ?
C35 C34 H00X 121.6 . . ?
C35 C34 C33 116.9(3) . . ?
C20 C15 C14 122.0(2) . . ?
C16 C15 C20 118.6(2) . . ?
C16 C15 C14 119.3(2) . . ?
C5 C10 H00Z 119.7 . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 H00Z 119.7 . . ?
C38 C33 C32 103.3(2) . . ?
C38 C33 C34 119.9(2) . . ?
C34 C33 C32 136.8(2) . . ?
C25 C26 H00K 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H00K 119.9 . . ?
C10 C9 H01A 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C8 C9 H01A 120.2 . . ?
C37 C36 H01C 118.8 . . ?
C37 C36 C35 122.4(2) . . ?
C35 C36 H01C 118.8 . . ?
C18 C17 H01D 119.9 . . ?
C16 C17 H01D 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H01B 120.2 . . ?
C17 C18 H01B 120.2 . . ?
C22 C21 H01E 109.5 . . ?
C22 C21 H01F 109.5 . . ?
C22 C21 H01G 109.5 . . ?
H01E C21 H01F 109.5 . . ?
H01E C21 H01G 109.5 . . ?
H01F C21 H01G 109.5 . . ?
C15 C16 H011 119.7 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H011 119.7 . . ?
C12 C11 H01H 109.5 . . ?
C12 C11 H01I 109.5 . . ?
C12 C11 H01J 109.5 . . ?
H01H C11 H01I 109.5 . . ?
H01H C11 H01J 109.5 . . ?
H01I C11 H01J 109.5 . . ?
C2 C3 C4 106.3(2) . . ?
C2 C3 H013 126.9 . . ?
C4 C3 H013 126.9 . . ?
C2 C1 H01K 109.5 . . ?
C2 C1 H01L 109.5 . . ?
C2 C1 H01M 109.5 . . ?
H01K C1 H01L 109.5 . . ?
H01K C1 H01M 109.5 . . ?
H01L C1 H01M 109.5 . . ?
C38 C37 H015 122.5 . . ?
C36 C37 C38 115.1(3) . . ?
C36 C37 H015 122.5 . . ?
C8 C7 H016 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C6 C7 H016 119.9 . . ?
C9 C8 H017 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H017 119.9 . . ?
C34 C35 C36 121.7(3) . . ?
C34 C35 H018 119.2 . . ?
C36 C35 H018 119.2 . . ?
C5 C6 H019 119.8 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H019 119.8 . . ?
N3 B1 N5 108.76(18) . . ?
N3 B1 H01N 109.6 . . ?
N5 B1 H01N 109.6 . . ?
N1 B1 N3 109.30(18) . . ?
N1 B1 N5 109.86(18) . . ?
N1 B1 H01N 109.6 . . ?
C47 C48 H2 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H2 120.0 . . ?
C48 C47 H6 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H6 120.0 . . ?
C47 C46 H0AA 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H0AA 120.0 . . ?
C46 C45 H4 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H4 120.0 . . ?
C45 C44 H1 120.0 . . ?
C45 C44 C49 120.0 . . ?
C49 C44 H1 120.0 . . ?
C48 C49 H3 120.0 . . ?
C44 C49 C48 120.0 . . ?
C44 C49 H3 120.0 . . ?
H3AA C41 H3AB 107.4 . . ?
C42 C41 H3AA 108.3 . . ?
C42 C41 H3AB 108.3 . . ?
C42 C41 C40 116.0(7) . . ?
C40 C41 H3AA 108.3 . . ?
C40 C41 H3AB 108.3 . . ?
C41 C42 H4AA 108.6 . . ?
C41 C42 H4AB 108.6 . . ?
H4AA C42 H4AB 107.5 . . ?
C43 C42 C41 114.8(7) . . ?
C43 C42 H4AA 108.6 . . ?
C43 C42 H4AB 108.6 . . ?
C42 C43 H5AA 109.5 . . ?
C42 C43 H5AB 109.5 . . ?
C42 C43 H5AC 109.5 . . ?
H5AA C43 H5AB 109.5 . . ?
H5AA C43 H5AC 109.5 . . ?
H5AB C43 H5AC 109.5 . . ?
H1AA C39 H1AB 109.5 . . ?
H1AA C39 H1AC 109.5 . . ?
H1AB C39 H1AC 109.5 . . ?
C40 C39 H1AA 109.5 . . ?
C40 C39 H1AB 109.5 . . ?
C40 C39 H1AC 109.5 . . ?
C41 C40 H2AA 108.7 . . ?
C41 C40 H2AB 108.7 . . ?
C39 C40 C41 114.4(7) . . ?
C39 C40 H2AA 108.7 . . ?
C39 C40 H2AB 108.7 . . ?
H2AA C40 H2AB 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9373(16) . ?
Zn1 N6 2.0214(18) . ?
Zn1 N4 2.0594(17) . ?
Zn1 N2 2.0265(18) . ?
O1 C31 1.292(3) . ?
O2 C31 1.225(3) . ?
O3 N7 1.417(2) . ?
O3 C38 1.366(3) . ?
N3 N4 1.378(2) . ?
N3 C12 1.355(3) . ?
N3 B1 1.549(3) . ?
N7 C32 1.306(3) . ?
N6 N5 1.375(2) . ?
N6 C24 1.344(3) . ?
N4 C14 1.340(3) . ?
N5 C22 1.352(3) . ?
N5 B1 1.551(3) . ?
N2 N1 1.377(3) . ?
N2 C4 1.344(3) . ?
N1 C2 1.352(3) . ?
N1 B1 1.546(3) . ?
C29 H00O 0.9500 . ?
C29 C30 1.384(3) . ?
C29 C28 1.382(3) . ?
C20 H00M 0.9500 . ?
C20 C19 1.384(3) . ?
C20 C15 1.394(3) . ?
C13 H00I 0.9500 . ?
C13 C12 1.378(3) . ?
C13 C14 1.398(3) . ?
C38 C33 1.387(3) . ?
C38 C37 1.386(3) . ?
C5 C4 1.473(4) . ?
C5 C10 1.387(4) . ?
C5 C6 1.399(3) . ?
C23 H00J 0.9500 . ?
C23 C22 1.378(3) . ?
C23 C24 1.400(3) . ?
C19 H00U 0.9500 . ?
C19 C18 1.379(4) . ?
C22 C21 1.494(3) . ?
C2 C3 1.379(4) . ?
C2 C1 1.490(4) . ?
C30 H00N 0.9500 . ?
C30 C25 1.392(3) . ?
C12 C11 1.491(3) . ?
C4 C3 1.394(3) . ?
C25 C24 1.472(3) . ?
C25 C26 1.395(3) . ?
C31 C32 1.497(3) . ?
C27 H00T 0.9500 . ?
C27 C28 1.384(3) . ?
C27 C26 1.389(3) . ?
C14 C15 1.471(3) . ?
C28 H00V 0.9500 . ?
C32 C33 1.428(3) . ?
C34 H00X 0.9500 . ?
C34 C33 1.400(3) . ?
C34 C35 1.377(4) . ?
C15 C16 1.393(3) . ?
C10 H00Z 0.9500 . ?
C10 C9 1.386(4) . ?
C26 H00K 0.9500 . ?
C9 H01A 0.9500 . ?
C9 C8 1.390(4) . ?
C36 H01C 0.9500 . ?
C36 C37 1.373(4) . ?
C36 C35 1.402(4) . ?
C17 H01D 0.9500 . ?
C17 C18 1.392(4) . ?
C17 C16 1.380(4) . ?
C18 H01B 0.9500 . ?
C21 H01E 0.9800 . ?
C21 H01F 0.9800 . ?
C21 H01G 0.9800 . ?
C16 H011 0.9500 . ?
C11 H01H 0.9800 . ?
C11 H01I 0.9800 . ?
C11 H01J 0.9800 . ?
C3 H013 0.9500 . ?
C1 H01K 0.9800 . ?
C1 H01L 0.9800 . ?
C1 H01M 0.9800 . ?
C37 H015 0.9500 . ?
C7 H016 0.9500 . ?
C7 C8 1.373(4) . ?
C7 C6 1.379(4) . ?
C8 H017 0.9500 . ?
C35 H018 0.9500 . ?
C6 H019 0.9500 . ?
B1 H01N 1.0000 . ?
C48 H2 0.9500 . ?
C48 C47 1.3900 . ?
C48 C49 1.3900 . ?
C47 H6 0.9500 . ?
C47 C46 1.3900 . ?
C46 H0AA 0.9500 . ?
C46 C45 1.3900 . ?
C45 H4 0.9500 . ?
C45 C44 1.3900 . ?
C44 H1 0.9500 . ?
C44 C49 1.3900 . ?
C49 H3 0.9500 . ?
C41 H3AA 0.9900 . ?
C41 H3AB 0.9900 . ?
C41 C42 1.518(12) . ?
C41 C40 1.566(11) . ?
C42 H4AA 0.9900 . ?
C42 H4AB 0.9900 . ?
C42 C43 1.481(12) . ?
C43 H5AA 0.9800 . ?
C43 H5AB 0.9800 . ?
C43 H5AC 0.9800 . ?
C39 H1AA 0.9800 . ?
C39 H1AB 0.9800 . ?
C39 H1AC 0.9800 . ?
C39 C40 1.431(13) . ?
C40 H2AA 0.9900 . ?
C40 H2AB 0.9900 . ?
