data_xg_phcho_zn_new_0m_a
_audit_creation_date               2024-08-19
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C70 H90 B2 N4 O4 Zn2, C6 H14'
_chemical_formula_sum              'C76 H104 B2 N4 O4 Zn2'
_chemical_formula_weight           1289.99
_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'
 'B' 'B' 0.0090 0.0039 '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 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
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'

_cell_length_a                     13.3489(2)
_cell_length_b                     14.1103(2)
_cell_length_c                     18.9440(3)
_cell_angle_alpha                  90
_cell_angle_beta                   91.4610(10)
_cell_angle_gamma                  90
_cell_volume                       3567.08(9)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9948
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        70.025
_cell_measurement_theta_min        3.907
_shelx_estimated_absorpt_T_max     0.953
_shelx_estimated_absorpt_T_min     0.910
_exptl_absorpt_coefficient_mu      1.204
_exptl_absorpt_correction_T_max    0.7533
_exptl_absorpt_correction_T_min    0.6723
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0728 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.8925.
The λ/2 correction factor is Not present.
;
_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      1.201
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               1380
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0353
_diffrn_reflns_av_unetI/netI       0.0200
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         15
_diffrn_reflns_limit_h_min         -11
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -17
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -23
_diffrn_reflns_number              44784
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           70.019
_diffrn_reflns_theta_min           3.907
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.991
_diffrn_measurement_device_type    'Bruker D8 Venture'
_diffrn_measurement_method         ?
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6115
_reflns_number_total               6712
_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         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           0.743
_refine_diff_density_min           -0.558
_refine_diff_density_rms           0.053
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       437
_refine_ls_number_reflns           6712
_refine_ls_number_restraints       64
_refine_ls_R_factor_all            0.0373
_refine_ls_R_factor_gt             0.0336
_refine_ls_restrained_S_all        1.094
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0440P)²+2.5134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0880
_refine_ls_wR_factor_ref           0.0909
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C1_$1
 1.5 with sigma of 0.02
 C016-C017 \\sim C2-C0
 with sigma of 0.02
 C017-C018 \\sim C0-C1
 with sigma of 0.02
 C016-C018 \\sim C2-C1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C0 \\sim C1 \\sim C2 \\sim C017 \\sim C016 \\sim C018: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
4. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=1-FVAR(1)
 Sof(C016)=Sof(H01S)=Sof(H01T)=Sof(H01U)=Sof(C017)=Sof(H01V)=Sof(H01W)=
 Sof(C018)=Sof(H01X)=Sof(H01Y)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00N(H00N), C00Q(H00Q), C00R(H00R)
5.b Secondary CH2 refined with riding coordinates:
 C017(H01V,H01W), C018(H01X,H01Y), C0(H0A,H0B), C1(H1A,H1B)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00H(H00H), C00I(H00I), C00M(H00M), C00O(H00O),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X)
5.d Idealised Me refined as rotating group:
 C00G(H00A,H00C,H00E), C00L(H00G,H00J,H00K), C00S(H00L,H00P,H00S), C00Z(H00Y,H,
 HA), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I),
 C013(H01J,H01K,H01L), C014(H01M,H01N,H01O), C015(H01P,H01Q,H01R), C016(H01S,
 H01T,H01U), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Zn01 Zn 0.60033(2) 0.60849(2) 0.51795(2) 0.01752(8) Uani 1 1 d . . . . .
 O002 O 0.38046(8) 0.55261(8) 0.45990(6) 0.0193(2) Uani 1 1 d . . . . .
 O003 O 0.42107(9) 0.70965(8) 0.45529(6) 0.0227(2) Uani 1 1 d . . . . .
 N004 N 0.64873(10) 0.66157(9) 0.60981(7) 0.0178(3) Uani 1 1 d . . . . .
 N005 N 0.72624(10) 0.63298(10) 0.46662(7) 0.0200(3) Uani 1 1 d . . . . .
 C006 C 0.57543(12) 0.68146(12) 0.66245(8) 0.0193(3) Uani 1 1 d . . . . .
 C007 C 0.74366(12) 0.68537(11) 0.62263(9) 0.0201(3) Uani 1 1 d . . . . .
 C008 C 0.55642(12) 0.61564(12) 0.71598(9) 0.0211(3) Uani 1 1 d . . . . .
 C009 C 0.81047(12) 0.66019(12) 0.49959(9) 0.0213(3) Uani 1 1 d . . . . .
 C00A C 0.30003(12) 0.60268(12) 0.42958(8) 0.0198(3) Uani 1 1 d . . . . .
 C00B C 0.20919(12) 0.56905(13) 0.40390(9) 0.0231(3) Uani 1 1 d . . . . .
 H00B H 0.191790 0.503856 0.406088 0.028 Uiso 1 1 calc R U . . .
 C00C C 0.32534(13) 0.69720(12) 0.42700(9) 0.0223(3) Uani 1 1 d . . . . .
 C00D C 0.81888(12) 0.67999(12) 0.57211(9) 0.0213(3) Uani 1 1 d . . . . .
 H00D H 0.885086 0.691439 0.589655 0.026 Uiso 1 1 calc R U . . .
 C00E C 0.72329(12) 0.62568(13) 0.39074(9) 0.0236(4) Uani 1 1 d . . . . .
 C00F C 0.61065(13) 0.52149(12) 0.72082(9) 0.0238(4) Uani 1 1 d . . . . .
 H00F H 0.661490 0.520067 0.682964 0.029 Uiso 1 1 calc R U . . .
 C00G C 0.77726(13) 0.71950(13) 0.69525(9) 0.0259(4) Uani 1 1 d . . . . .
 H00A H 0.725879 0.761146 0.714419 0.039 Uiso 1 1 calc R U . . .
 H00C H 0.840324 0.754537 0.691718 0.039 Uiso 1 1 calc R U . . .
 H00E H 0.787328 0.664893 0.726605 0.039 Uiso 1 1 calc R U . . .
 C00H C 0.14444(13) 0.63687(14) 0.37448(9) 0.0265(4) Uani 1 1 d . . . . .
 H00H H 0.081319 0.617192 0.355370 0.032 Uiso 1 1 calc R U . . .
 C00I C 0.48351(13) 0.63798(14) 0.76503(9) 0.0266(4) Uani 1 1 d . . . . .
 H00I H 0.468600 0.593711 0.801054 0.032 Uiso 1 1 calc R U . . .
 C00J C 0.51999(13) 0.76636(12) 0.65613(9) 0.0242(4) Uani 1 1 d . . . . .
 C00K C 0.75637(12) 0.54283(14) 0.35747(9) 0.0259(4) Uani 1 1 d . . . . .
 C00L C 0.90617(13) 0.67177(14) 0.45901(10) 0.0282(4) Uani 1 1 d . . . . .
 H00G H 0.946529 0.613989 0.463638 0.042 Uiso 1 1 calc R U . . .
 H00J H 0.944351 0.725697 0.478122 0.042 Uiso 1 1 calc R U . . .
 H00K H 0.889465 0.683121 0.409048 0.042 Uiso 1 1 calc R U . . .
 C00M C 0.43276(13) 0.72334(15) 0.76200(9) 0.0299(4) Uani 1 1 d . . . . .
 H00M H 0.385618 0.738588 0.796976 0.036 Uiso 1 1 calc R U . . .
 C00N C 0.79341(14) 0.45724(14) 0.39852(9) 0.0282(4) Uani 1 1 d . . . . .
 H00N H 0.794014 0.473941 0.449829 0.034 Uiso 1 1 calc R U . . .
 C00O C 0.16962(14) 0.73204(14) 0.37238(10) 0.0307(4) Uani 1 1 d . . . . .
 H00O H 0.123141 0.776063 0.352375 0.037 Uiso 1 1 calc R U . . .
 C00P C 0.68283(13) 0.70198(14) 0.35131(9) 0.0274(4) Uani 1 1 d . . . . .
 C00Q C 0.64353(14) 0.79033(14) 0.38752(10) 0.0312(4) Uani 1 1 d . . . . .
 H00Q H 0.617689 0.770024 0.434242 0.037 Uiso 1 1 calc R U . . .
 C00R C 0.53476(14) 0.83461(13) 0.59456(10) 0.0289(4) Uani 1 1 d . . . . .
 H00R H 0.556826 0.795978 0.553527 0.035 Uiso 1 1 calc R U . . .
 C00S C 0.53860(15) 0.43881(14) 0.70794(10) 0.0307(4) Uani 1 1 d . . . . .
 H00L H 0.492302 0.434479 0.747133 0.046 Uiso 1 1 calc R U . . .
 H00P H 0.576791 0.379721 0.704710 0.046 Uiso 1 1 calc R U . . .
 H00S H 0.500493 0.449194 0.663716 0.046 Uiso 1 1 calc R U . . .
 C00T C 0.75195(14) 0.53916(16) 0.28372(10) 0.0329(4) Uani 1 1 d . . . . .
 H00T H 0.774510 0.483884 0.260304 0.039 Uiso 1 1 calc R U . . .
 C00U C 0.26183(14) 0.76471(14) 0.39901(10) 0.0297(4) Uani 1 1 d . . . . .
 H00U H 0.279564 0.829886 0.397830 0.036 Uiso 1 1 calc R U . . .
 C00V C 0.45072(13) 0.78642(14) 0.70803(10) 0.0289(4) Uani 1 1 d . . . . .
 H00V H 0.415150 0.844715 0.706185 0.035 Uiso 1 1 calc R U . . .
 C00W C 0.68051(14) 0.69424(16) 0.27774(10) 0.0341(5) Uani 1 1 d . . . . .
 H00W H 0.654318 0.745134 0.250115 0.041 Uiso 1 1 calc R U . . .
 C00X C 0.71538(15) 0.61440(17) 0.24434(10) 0.0371(5) Uani 1 1 d . . . . .
 H00X H 0.714234 0.611211 0.194234 0.044 Uiso 1 1 calc R U . . .
 B00Y B 0.45745(13) 0.61994(14) 0.47582(9) 0.0188(4) Uani 1 1 d . . . . .
 C00Z C 0.72191(15) 0.37342(15) 0.38735(11) 0.0346(4) Uani 1 1 d . . . . .
 H00Y H 0.653416 0.393288 0.397495 0.052 Uiso 1 1 calc R U . . .
 H H 0.741849 0.321558 0.419117 0.052 Uiso 1 1 calc R U . . .
 HA H 0.724691 0.351767 0.338285 0.052 Uiso 1 1 calc R U . . .
 C010 C 0.90055(15) 0.42822(17) 0.37948(12) 0.0385(5) Uani 1 1 d . . . . .
 H01A H 0.901702 0.409972 0.329591 0.058 Uiso 1 1 calc R U . . .
 H01B H 0.922076 0.374457 0.408891 0.058 Uiso 1 1 calc R U . . .
 H01C H 0.946092 0.481762 0.387828 0.058 Uiso 1 1 calc R U . . .
 C011 C 0.43811(16) 0.88536(14) 0.57146(12) 0.0370(5) Uani 1 1 d . . . . .
 H01D H 0.385074 0.838498 0.562639 0.055 Uiso 1 1 calc R U . . .
 H01E H 0.449554 0.921271 0.528130 0.055 Uiso 1 1 calc R U . . .
 H01F H 0.417786 0.928822 0.608824 0.055 Uiso 1 1 calc R U . . .
 C012 C 0.66613(17) 0.50792(15) 0.79194(11) 0.0378(5) Uani 1 1 d . . . . .
 H01G H 0.712661 0.560751 0.800072 0.057 Uiso 1 1 calc R U . . .
 H01H H 0.703643 0.448238 0.791376 0.057 Uiso 1 1 calc R U . . .
 H01I H 0.617548 0.506103 0.829837 0.057 Uiso 1 1 calc R U . . .
 C013 C 0.72724(17) 0.86247(16) 0.40233(12) 0.0406(5) Uani 1 1 d . . . . .
 H01J H 0.779084 0.833642 0.432952 0.061 Uiso 1 1 calc R U . . .
 H01K H 0.699502 0.918139 0.425810 0.061 Uiso 1 1 calc R U . . .
 H01L H 0.756687 0.881770 0.357701 0.061 Uiso 1 1 calc R U . . .
 C014 C 0.55631(16) 0.83785(16) 0.34691(12) 0.0408(5) Uani 1 1 d . . . . .
 H01M H 0.581112 0.866918 0.303740 0.061 Uiso 1 1 calc R U . . .
 H01N H 0.526634 0.886780 0.376551 0.061 Uiso 1 1 calc R U . . .
 H01O H 0.505435 0.790204 0.334470 0.061 Uiso 1 1 calc R U . . .
 C015 C 0.61765(17) 0.90676(15) 0.61108(13) 0.0411(5) Uani 1 1 d . . . . .
 H01P H 0.601643 0.941785 0.654013 0.062 Uiso 1 1 calc R U . . .
 H01Q H 0.622822 0.951122 0.571536 0.062 Uiso 1 1 calc R U . . .
 H01R H 0.681597 0.873573 0.618262 0.062 Uiso 1 1 calc R U . . .
 C016 C 0.6244(5) 0.6622(6) 0.0597(4) 0.067(2) Uani 0.535(7) 1 d D U P A 1
 H01S H 0.611996 0.705439 0.019927 0.100 Uiso 0.535(7) 1 calc R U P A 1
 H01T H 0.686709 0.627198 0.052418 0.100 Uiso 0.535(7) 1 calc R U P A 1
 H01U H 0.630293 0.698665 0.103591 0.100 Uiso 0.535(7) 1 calc R U P A 1
 C017 C 0.5399(6) 0.5944(5) 0.0643(3) 0.0708(18) Uani 0.535(7) 1 d D U P A 1
 H01V H 0.562354 0.544381 0.097728 0.085 Uiso 0.535(7) 1 calc R U P A 1
 H01W H 0.485205 0.628985 0.087479 0.085 Uiso 0.535(7) 1 calc R U P A 1
 C018 C 0.4976(11) 0.5497(5) 0.0089(5) 0.111(3) Uani 0.535(7) 1 d D U P A 1
 H01X H 0.522219 0.583365 -0.033110 0.133 Uiso 0.535(7) 1 calc R U P A 1
 H01Y H 0.425281 0.564414 0.010961 0.133 Uiso 0.535(7) 1 calc R U P A 1
 C0 C 0.6139(8) 0.5711(6) 0.0480(5) 0.089(2) Uani 0.465(7) 1 d D U P A 2
 H0A H 0.680317 0.586559 0.028892 0.107 Uiso 0.465(7) 1 calc R U P A 2
 H0B H 0.625279 0.527063 0.088098 0.107 Uiso 0.465(7) 1 calc R U P A 2
 C1 C 0.5599(7) 0.5248(8) -0.0029(5) 0.097(2) Uani 0.465(7) 1 d D U P A 2
 H1A H 0.603418 0.472358 -0.018288 0.116 Uiso 0.465(7) 1 calc R U P A 2
 H1B H 0.555179 0.569486 -0.043137 0.116 Uiso 0.465(7) 1 calc R U P A 2
 C2 C 0.5707(11) 0.6572(9) 0.0748(6) 0.114(4) Uani 0.465(7) 1 d D U P A 2
 H2A H 0.593933 0.711273 0.047218 0.171 Uiso 0.465(7) 1 calc R U P A 2
 H2B H 0.591361 0.665471 0.124432 0.171 Uiso 0.465(7) 1 calc R U P A 2
 H2C H 0.497473 0.653230 0.070985 0.171 Uiso 0.465(7) 1 calc R U P A 2


_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
 Zn01 O002 2.3245(11) 3_666 ?
 Zn01 N004 1.9872(13) . ?
 Zn01 N005 1.9933(14) . ?
 Zn01 B00Y 2.0552(18) . ?
 O002 C00A 1.3966(19) . ?
 O002 B00Y 1.426(2) . ?
 O003 C00C 1.384(2) . ?
 O003 B00Y 1.407(2) . ?
 N004 C006 1.442(2) . ?
 N004 C007 1.327(2) . ?
 N005 C009 1.329(2) . ?
 N005 C00E 1.441(2) . ?
 C006 C008 1.403(2) . ?
 C006 C00J 1.412(2) . ?
 C007 C00D 1.407(2) . ?
 C007 C00G 1.515(2) . ?
 C008 C00F 1.515(2) . ?
 C008 C00I 1.399(2) . ?
 C009 C00D 1.404(2) . ?
 C009 C00L 1.516(2) . ?
 C00A C00B 1.379(2) . ?
 C00A C00C 1.377(2) . ?
 C00B H00B 0.9500 . ?
 C00B C00H 1.396(3) . ?
 C00C C00U 1.373(2) . ?
 C00D H00D 0.9500 . ?
 C00E C00K 1.405(3) . ?
 C00E C00P 1.410(3) . ?
 C00F H00F 1.0000 . ?
 C00F C00S 1.528(2) . ?
 C00F C012 1.533(2) . ?
 C00G H00A 0.9800 . ?
 C00G H00C 0.9800 . ?
 C00G H00E 0.9800 . ?
 C00H H00H 0.9500 . ?
 C00H C00O 1.385(3) . ?
 C00I H00I 0.9500 . ?
 C00I C00M 1.382(3) . ?
 C00J C00R 1.529(3) . ?
 C00J C00V 1.396(3) . ?
 C00K C00N 1.513(3) . ?
 C00K C00T 1.398(3) . ?
 C00L H00G 0.9800 . ?
 C00L H00J 0.9800 . ?
 C00L H00K 0.9800 . ?
 C00M H00M 0.9500 . ?
 C00M C00V 1.381(3) . ?
 C00N H00N 1.0000 . ?
 C00N C00Z 1.531(3) . ?
 C00N C010 1.539(3) . ?
 C00O H00O 0.9500 . ?
 C00O C00U 1.397(3) . ?
 C00P C00Q 1.523(3) . ?
 C00P C00W 1.398(3) . ?
 C00Q H00Q 1.0000 . ?
 C00Q C013 1.532(3) . ?
 C00Q C014 1.533(3) . ?
 C00R H00R 1.0000 . ?
 C00R C011 1.530(3) . ?
 C00R C015 1.530(3) . ?
 C00S H00L 0.9800 . ?
 C00S H00P 0.9800 . ?
 C00S H00S 0.9800 . ?
 C00T H00T 0.9500 . ?
 C00T C00X 1.380(3) . ?
 C00U H00U 0.9500 . ?
 C00V H00V 0.9500 . ?
 C00W H00W 0.9500 . ?
 C00W C00X 1.379(3) . ?
 C00X H00X 0.9500 . ?
 C00Z H00Y 0.9800 . ?
 C00Z H 0.9800 . ?
 C00Z HA 0.9800 . ?
 C010 H01A 0.9800 . ?
 C010 H01B 0.9800 . ?
 C010 H01C 0.9800 . ?
 C011 H01D 0.9800 . ?
 C011 H01E 0.9800 . ?
 C011 H01F 0.9800 . ?
 C012 H01G 0.9800 . ?
 C012 H01H 0.9800 . ?
 C012 H01I 0.9800 . ?
 C013 H01J 0.9800 . ?
 C013 H01K 0.9800 . ?
 C013 H01L 0.9800 . ?
 C014 H01M 0.9800 . ?
 C014 H01N 0.9800 . ?
 C014 H01O 0.9800 . ?
 C015 H01P 0.9800 . ?
 C015 H01Q 0.9800 . ?
 C015 H01R 0.9800 . ?
 C016 H01S 0.9800 . ?
 C016 H01T 0.9800 . ?
 C016 H01U 0.9800 . ?
 C016 C017 1.482(8) . ?
 C017 H01V 0.9900 . ?
 C017 H01W 0.9900 . ?
 C017 C018 1.338(9) . ?
 C018 C018 1.443(17) 3_665 ?
 C018 H01X 0.9900 . ?
 C018 H01Y 0.9900 . ?
 C0 H0A 0.9900 . ?
 C0 H0B 0.9900 . ?
 C0 C1 1.356(10) . ?
 C0 C2 1.443(12) . ?
 C1 C1 1.751(16) 3_665 ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C2 H2A 0.9800 . ?
 C2 H2B 0.9800 . ?
 C2 H2C 0.9800 . ?

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
 N004 Zn01 O002 100.29(5) . 3_666 ?
 N004 Zn01 N005 95.88(6) . . ?
 N004 Zn01 B00Y 126.03(6) . . ?
 N005 Zn01 O002 99.62(5) . 3_666 ?
 N005 Zn01 B00Y 125.63(6) . . ?
 B00Y Zn01 O002 104.12(6) . 3_666 ?
 C00A O002 Zn01 130.47(10) . 3_666 ?
 C00A O002 B00Y 106.99(13) . . ?
 B00Y O002 Zn01 122.53(10) . 3_666 ?
 C00C O003 B00Y 107.55(13) . . ?
 C006 N004 Zn01 117.88(10) . . ?
 C007 N004 Zn01 122.90(11) . . ?
 C007 N004 C006 119.05(13) . . ?
 C009 N005 Zn01 122.32(11) . . ?
 C009 N005 C00E 119.40(13) . . ?
 C00E N005 Zn01 118.20(10) . . ?
 C008 C006 N004 120.62(15) . . ?
 C008 C006 C00J 121.26(15) . . ?
 C00J C006 N004 118.02(15) . . ?
 N004 C007 C00D 123.82(15) . . ?
 N004 C007 C00G 120.39(15) . . ?
 C00D C007 C00G 115.79(15) . . ?
 C006 C008 C00F 121.96(15) . . ?
 C00I C008 C006 118.22(16) . . ?
 C00I C008 C00F 119.81(16) . . ?
 N005 C009 C00D 124.27(15) . . ?
 N005 C009 C00L 120.43(15) . . ?
 C00D C009 C00L 115.30(15) . . ?
 C00B C00A O002 129.11(15) . . ?
 C00C C00A O002 108.54(14) . . ?
 C00C C00A C00B 122.34(16) . . ?
 C00A C00B H00B 122.1 . . ?
 C00A C00B C00H 115.78(17) . . ?
 C00H C00B H00B 122.1 . . ?
 C00A C00C O003 109.52(14) . . ?
 C00U C00C O003 128.06(16) . . ?
 C00U C00C C00A 122.42(16) . . ?
 C007 C00D H00D 115.3 . . ?
 C009 C00D C007 129.49(15) . . ?
 C009 C00D H00D 115.3 . . ?
 C00K C00E N005 120.42(16) . . ?
 C00K C00E C00P 121.22(16) . . ?
 C00P C00E N005 118.32(16) . . ?
 C008 C00F H00F 107.8 . . ?
 C008 C00F C00S 111.24(15) . . ?
 C008 C00F C012 112.47(15) . . ?
 C00S C00F H00F 107.8 . . ?
 C00S C00F C012 109.46(15) . . ?
 C012 C00F H00F 107.8 . . ?
 C007 C00G H00A 109.5 . . ?
 C007 C00G H00C 109.5 . . ?
 C007 C00G H00E 109.5 . . ?
 H00A C00G H00C 109.5 . . ?
 H00A C00G H00E 109.5 . . ?
 H00C C00G H00E 109.5 . . ?
 C00B C00H H00H 119.1 . . ?
 C00O C00H C00B 121.85(17) . . ?
 C00O C00H H00H 119.1 . . ?
 C008 C00I H00I 119.4 . . ?
 C00M C00I C008 121.16(17) . . ?
 C00M C00I H00I 119.4 . . ?
 C006 C00J C00R 121.45(15) . . ?
 C00V C00J C006 117.88(17) . . ?
 C00V C00J C00R 120.68(16) . . ?
 C00E C00K C00N 122.43(15) . . ?
 C00T C00K C00E 118.27(18) . . ?
 C00T C00K C00N 119.28(17) . . ?
 C009 C00L H00G 109.5 . . ?
 C009 C00L H00J 109.5 . . ?
 C009 C00L H00K 109.5 . . ?
 H00G C00L H00J 109.5 . . ?
 H00G C00L H00K 109.5 . . ?
 H00J C00L H00K 109.5 . . ?
 C00I C00M H00M 120.1 . . ?
 C00V C00M C00I 119.87(16) . . ?
 C00V C00M H00M 120.1 . . ?
 C00K C00N H00N 107.8 . . ?
 C00K C00N C00Z 110.57(16) . . ?
 C00K C00N C010 112.67(16) . . ?
 C00Z C00N H00N 107.8 . . ?
 C00Z C00N C010 109.99(16) . . ?
 C010 C00N H00N 107.8 . . ?
 C00H C00O H00O 119.3 . . ?
 C00H C00O C00U 121.47(17) . . ?
 C00U C00O H00O 119.3 . . ?
 C00E C00P C00Q 121.21(16) . . ?
 C00W C00P C00E 117.84(19) . . ?
 C00W C00P C00Q 120.94(18) . . ?
 C00P C00Q H00Q 107.1 . . ?
 C00P C00Q C013 111.62(16) . . ?
 C00P C00Q C014 113.44(17) . . ?
 C013 C00Q H00Q 107.1 . . ?
 C013 C00Q C014 110.02(17) . . ?
 C014 C00Q H00Q 107.1 . . ?
 C00J C00R H00R 107.2 . . ?
 C00J C00R C011 112.88(16) . . ?
 C00J C00R C015 111.70(16) . . ?
 C011 C00R H00R 107.2 . . ?
 C011 C00R C015 110.33(16) . . ?
 C015 C00R H00R 107.2 . . ?
 C00F C00S H00L 109.5 . . ?
 C00F C00S H00P 109.5 . . ?
 C00F C00S H00S 109.5 . . ?
 H00L C00S H00P 109.5 . . ?
 H00L C00S H00S 109.5 . . ?
 H00P C00S H00S 109.5 . . ?
 C00K C00T H00T 119.4 . . ?
 C00X C00T C00K 121.1(2) . . ?
 C00X C00T H00T 119.4 . . ?
 C00C C00U C00O 116.13(17) . . ?
 C00C C00U H00U 121.9 . . ?
 C00O C00U H00U 121.9 . . ?
 C00J C00V H00V 119.3 . . ?
 C00M C00V C00J 121.43(17) . . ?
 C00M C00V H00V 119.3 . . ?
 C00P C00W H00W 119.3 . . ?
 C00X C00W C00P 121.49(19) . . ?
 C00X C00W H00W 119.3 . . ?
 C00T C00X H00X 120.0 . . ?
 C00W C00X C00T 119.97(18) . . ?
 C00W C00X H00X 120.0 . . ?
 O002 B00Y Zn01 133.34(13) . . ?
 O003 B00Y Zn01 119.24(12) . . ?
 O003 B00Y O002 107.41(13) . . ?
 C00N C00Z H00Y 109.5 . . ?
 C00N C00Z H 109.5 . . ?
 C00N C00Z HA 109.5 . . ?
 H00Y C00Z H 109.5 . . ?
 H00Y C00Z HA 109.5 . . ?
 H C00Z HA 109.5 . . ?
 C00N C010 H01A 109.5 . . ?
 C00N C010 H01B 109.5 . . ?
 C00N C010 H01C 109.5 . . ?
 H01A C010 H01B 109.5 . . ?
 H01A C010 H01C 109.5 . . ?
 H01B C010 H01C 109.5 . . ?
 C00R C011 H01D 109.5 . . ?
 C00R C011 H01E 109.5 . . ?
 C00R C011 H01F 109.5 . . ?
 H01D C011 H01E 109.5 . . ?
 H01D C011 H01F 109.5 . . ?
 H01E C011 H01F 109.5 . . ?
 C00F C012 H01G 109.5 . . ?
 C00F C012 H01H 109.5 . . ?
 C00F C012 H01I 109.5 . . ?
 H01G C012 H01H 109.5 . . ?
 H01G C012 H01I 109.5 . . ?
 H01H C012 H01I 109.5 . . ?
 C00Q C013 H01J 109.5 . . ?
 C00Q C013 H01K 109.5 . . ?
 C00Q C013 H01L 109.5 . . ?
 H01J C013 H01K 109.5 . . ?
 H01J C013 H01L 109.5 . . ?
 H01K C013 H01L 109.5 . . ?
 C00Q C014 H01M 109.5 . . ?
 C00Q C014 H01N 109.5 . . ?
 C00Q C014 H01O 109.5 . . ?
 H01M C014 H01N 109.5 . . ?
 H01M C014 H01O 109.5 . . ?
 H01N C014 H01O 109.5 . . ?
 C00R C015 H01P 109.5 . . ?
 C00R C015 H01Q 109.5 . . ?
 C00R C015 H01R 109.5 . . ?
 H01P C015 H01Q 109.5 . . ?
 H01P C015 H01R 109.5 . . ?
 H01Q C015 H01R 109.5 . . ?
 H01S C016 H01T 109.5 . . ?
 H01S C016 H01U 109.5 . . ?
 H01T C016 H01U 109.5 . . ?
 C017 C016 H01S 109.5 . . ?
 C017 C016 H01T 109.5 . . ?
 C017 C016 H01U 109.5 . . ?
 C016 C017 H01V 106.2 . . ?
 C016 C017 H01W 106.2 . . ?
 H01V C017 H01W 106.4 . . ?
 C018 C017 C016 124.4(8) . . ?
 C018 C017 H01V 106.2 . . ?
 C018 C017 H01W 106.2 . . ?
 C017 C018 C018 128.5(9) . 3_665 ?
 C017 C018 H01X 105.2 . . ?
 C017 C018 H01Y 105.2 . . ?
 C018 C018 H01X 105.2 3_665 . ?
 C018 C018 H01Y 105.2 3_665 . ?
 H01X C018 H01Y 105.9 . . ?
 H0A C0 H0B 107.3 . . ?
 C1 C0 H0A 108.2 . . ?
 C1 C0 H0B 108.2 . . ?
 C1 C0 C2 116.4(10) . . ?
 C2 C0 H0A 108.2 . . ?
 C2 C0 H0B 108.2 . . ?
 C0 C1 H1A 105.3 . . ?
 C0 C1 H1B 105.3 . . ?
 C1 C1 H1A 105.3 3_665 . ?
 C1 C1 H1B 105.3 3_665 . ?
 H1A C1 H1B 106.0 . . ?
 C0 C2 H2A 109.5 . . ?
 C0 C2 H2B 109.5 . . ?
 C0 C2 H2C 109.5 . . ?
 H2A C2 H2B 109.5 . . ?
 H2A C2 H2C 109.5 . . ?
 H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
