#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:05:45 +0300 (Sun, 05 May 2024) $
#$Revision: 291646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715460.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_7715460
loop_
_publ_author_name
'Kidd, Steven R.'
'Zhou, Wen'
'Warren, Jeffrey J.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Inducing ring distortions in unsubstituted metallophthalocyanines using
 axial N-heterocyclic carbenes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6537
_journal_page_last               6546
_journal_paper_doi               10.1039/d4dt00528g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C41 H32 N10 Zn), C7 H7, C7 H8'
_chemical_formula_sum            'C96 H79 N20 Zn2'
_chemical_formula_weight         1643.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-02-12 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.052(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.9681(19)
_cell_length_b                   14.0317(8)
_cell_length_c                   20.7176(13)
_cell_measurement_reflns_used    9400
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      63.78
_cell_measurement_theta_min      3.84
_cell_volume                     7944.9(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      189.98
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50962
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        64.807
_diffrn_reflns_theta_max         64.807
_diffrn_reflns_theta_min         3.234
_diffrn_source_current           0.65
_diffrn_source_power             0.029146000000000005
_diffrn_source_voltage           44.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0906 after correction.
The Ratio of minimum to maximum transmission is 0.7614.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       Block
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.653
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0551
_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)+(0.0460P)²+16.4815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4915
_reflns_number_total             6591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00528g2.cif
_cod_data_source_block           cu_SK_Pc1_ZnPcNHC_GB_Tol_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715459--7715462.cif.'
_cod_database_code               7715460
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-C46
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Fixed Sof: C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) H1(0.5) C49(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C40(H40)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14),
 C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30),
  C37(H37), C38(H38), C43(H43), C44(H44), C47(H47), C48(H48)
5.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C45(H45A,H45B,H45C), C50(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.70799(2) 0.47164(3) 0.44650(2) 0.03196(16) Uani 1 1 d . . . . .
N1 N 0.66265(10) 0.3794(2) 0.36279(15) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.67881(12) 0.3144(2) 0.32974(18) 0.0316(8) Uani 1 1 d . . . . .
N2 N 0.58232(10) 0.4391(2) 0.33527(15) 0.0343(7) Uani 1 1 d . . . . .
C2 C 0.63763(13) 0.2791(2) 0.26281(18) 0.0329(8) Uani 1 1 d . . . . .
N3 N 0.64370(10) 0.5040(2) 0.45079(15) 0.0334(7) Uani 1 1 d . . . . .
C3 C 0.63452(14) 0.2143(3) 0.20992(19) 0.0390(9) Uani 1 1 d . . . . .
H3 H 0.662894 0.186035 0.211526 0.047 Uiso 1 1 calc R U . . .
N4 N 0.67756(10) 0.5695(2) 0.57328(15) 0.0344(7) Uani 1 1 d . . . . .
C4 C 0.58835(14) 0.1931(3) 0.1552(2) 0.0438(9) Uani 1 1 d . . . . .
H4 H 0.584948 0.148711 0.118465 0.053 Uiso 1 1 calc R U . . .
N5 N 0.74162(9) 0.48697(19) 0.55968(15) 0.0313(6) Uani 1 1 d . . . . .
C5 C 0.54649(14) 0.2343(3) 0.1518(2) 0.0428(9) Uani 1 1 d . . . . .
H5 H 0.515291 0.216279 0.113726 0.051 Uiso 1 1 calc R U . . .
N6 N 0.81962(10) 0.4105(2) 0.59357(15) 0.0316(6) Uani 1 1 d . . . . .
C6 C 0.54955(13) 0.3013(3) 0.20309(19) 0.0385(8) Uani 1 1 d . . . . .
H6 H 0.521165 0.331280 0.200120 0.046 Uiso 1 1 calc R U . . .
N7 N 0.76035(10) 0.36554(19) 0.47054(14) 0.0304(6) Uani 1 1 d . . . . .
C7 C 0.59596(12) 0.3225(2) 0.25894(18) 0.0322(8) Uani 1 1 d . . . . .
N8 N 0.72442(10) 0.28175(19) 0.35426(15) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.61286(12) 0.3862(2) 0.32223(18) 0.0331(8) Uani 1 1 d . . . . .
N9 N 0.69897(11) 0.6261(2) 0.33301(16) 0.0424(8) Uani 1 1 d . . . . .
C9 C 0.59687(12) 0.4911(3) 0.39583(19) 0.0350(8) Uani 1 1 d . . . . .
N10 N 0.77072(10) 0.6317(2) 0.42387(16) 0.0378(7) Uani 1 1 d . . . . .
C10 C 0.56266(12) 0.5373(3) 0.41571(19) 0.0370(8) Uani 1 1 d . . . . .
C11 C 0.51192(13) 0.5441(3) 0.3811(2) 0.0469(10) Uani 1 1 d . . . . .
H11 H 0.492425 0.518025 0.333783 0.056 Uiso 1 1 calc R U . . .
C12 C 0.49108(14) 0.5904(4) 0.4185(2) 0.0597(12) Uani 1 1 d . . . . .
H12 H 0.456523 0.597360 0.395666 0.072 Uiso 1 1 calc R U . . .
C13 C 0.51886(15) 0.6271(4) 0.4881(2) 0.0632(13) Uani 1 1 d . . . . .
H13 H 0.503007 0.657482 0.512137 0.076 Uiso 1 1 calc R U . . .
C14 C 0.56928(14) 0.6201(3) 0.5230(2) 0.0494(10) Uani 1 1 d . . . . .
H14 H 0.588461 0.645400 0.570699 0.059 Uiso 1 1 calc R U . . .
C15 C 0.59084(12) 0.5748(3) 0.4859(2) 0.0376(8) Uani 1 1 d . . . . .
C16 C 0.64152(12) 0.5517(2) 0.5069(2) 0.0348(8) Uani 1 1 d . . . . .
C17 C 0.72319(12) 0.5370(2) 0.59764(18) 0.0317(8) Uani 1 1 d . . . . .
C18 C 0.76040(12) 0.5475(2) 0.67345(18) 0.0325(8) Uani 1 1 d . . . . .
C19 C 0.75976(13) 0.5883(3) 0.73462(19) 0.0373(8) Uani 1 1 d . . . . .
H19 H 0.730809 0.616043 0.731331 0.045 Uiso 1 1 calc R U . . .
C20 C 0.80240(14) 0.5869(3) 0.7995(2) 0.0427(9) Uani 1 1 d . . . . .
H20 H 0.802929 0.613744 0.841936 0.051 Uiso 1 1 calc R U . . .
C21 C 0.84492(14) 0.5467(3) 0.8042(2) 0.0433(9) Uani 1 1 d . . . . .
H21 H 0.874070 0.548148 0.849689 0.052 Uiso 1 1 calc R U . . .
C22 C 0.84573(13) 0.5047(3) 0.74419(19) 0.0373(8) Uani 1 1 d . . . . .
H22 H 0.874771 0.476895 0.747812 0.045 Uiso 1 1 calc R U . . .
C23 C 0.80267(12) 0.5047(2) 0.67889(18) 0.0321(8) Uani 1 1 d . . . . .
C24 C 0.78904(11) 0.4638(2) 0.60696(17) 0.0297(7) Uani 1 1 d . . . . .
C25 C 0.80547(12) 0.3636(2) 0.53045(18) 0.0298(7) Uani 1 1 d . . . . .
C26 C 0.83792(12) 0.2998(2) 0.51787(18) 0.0318(8) Uani 1 1 d . . . . .
C27 C 0.88652(12) 0.2736(3) 0.5600(2) 0.0371(8) Uani 1 1 d . . . . .
H27 H 0.905839 0.299255 0.607485 0.044 Uiso 1 1 calc R U . . .
C28 C 0.90572(13) 0.2087(3) 0.5302(2) 0.0409(9) Uani 1 1 d . . . . .
H28 H 0.938877 0.189399 0.557841 0.049 Uiso 1 1 calc R U . . .
C29 C 0.87753(13) 0.1707(3) 0.4604(2) 0.0411(9) Uani 1 1 d . . . . .
H29 H 0.892038 0.127092 0.441221 0.049 Uiso 1 1 calc R U . . .
C30 C 0.82905(13) 0.1954(3) 0.4188(2) 0.0366(8) Uani 1 1 d . . . . .
H30 H 0.809737 0.168409 0.371755 0.044 Uiso 1 1 calc R U . . .
C31 C 0.80942(12) 0.2610(2) 0.44779(18) 0.0310(8) Uani 1 1 d . . . . .
C32 C 0.76077(12) 0.3037(2) 0.41936(18) 0.0298(7) Uani 1 1 d . . . . .
C33 C 0.72736(12) 0.5847(2) 0.39929(19) 0.0341(8) Uani 1 1 d . . . . .
C34 C 0.64640(15) 0.5365(3) 0.2223(2) 0.0499(10) Uani 1 1 d . . . . .
H34A H 0.612953 0.513141 0.192376 0.075 Uiso 1 1 calc R U . . .
H34B H 0.668599 0.482205 0.243296 0.075 Uiso 1 1 calc R U . . .
H34C H 0.656475 0.573855 0.191669 0.075 Uiso 1 1 calc R U . . .
C35 C 0.64823(13) 0.5987(3) 0.2833(2) 0.0429(9) Uani 1 1 d . . . . .
H35 H 0.635793 0.560340 0.311812 0.051 Uiso 1 1 calc R U . . .
C36 C 0.6162(2) 0.6867(4) 0.2542(3) 0.0879(18) Uani 1 1 d . . . . .
H36A H 0.624146 0.719839 0.219560 0.132 Uiso 1 1 calc R U . . .
H36B H 0.622022 0.729359 0.294992 0.132 Uiso 1 1 calc R U . . .
H36C H 0.581681 0.667596 0.229418 0.132 Uiso 1 1 calc R U . . .
C37 C 0.72427(17) 0.6960(3) 0.3184(2) 0.0598(12) Uani 1 1 d . . . . .
H37 H 0.712161 0.734149 0.275545 0.072 Uiso 1 1 calc R U . . .
C38 C 0.76844(16) 0.7001(3) 0.3748(2) 0.0534(11) Uani 1 1 d . . . . .
H38 H 0.793944 0.742419 0.380501 0.064 Uiso 1 1 calc R U . . .
C39 C 0.8204(2) 0.6951(4) 0.5472(3) 0.0761(15) Uani 1 1 d . . . . .
H39A H 0.828710 0.753518 0.529544 0.114 Uiso 1 1 calc R U . . .
H39B H 0.846834 0.679351 0.595874 0.114 Uiso 1 1 calc R U . . .
H39C H 0.789943 0.704862 0.549890 0.114 Uiso 1 1 calc R U . . .
C40 C 0.81369(12) 0.6142(3) 0.4950(2) 0.0391(9) Uani 1 1 d . . . . .
H40 H 0.807211 0.554982 0.515961 0.047 Uiso 1 1 calc R U . . .
C41 C 0.85839(18) 0.5967(5) 0.4862(3) 0.0907(19) Uani 1 1 d . . . . .
H41A H 0.852289 0.543491 0.452379 0.136 Uiso 1 1 calc R U . . .
H41B H 0.886047 0.581153 0.533841 0.136 Uiso 1 1 calc R U . . .
H41C H 0.866044 0.654146 0.466615 0.136 Uiso 1 1 calc R U . . .
C42 C 0.9871(3) 0.4323(6) 0.4465(4) 0.101(2) Uani 1 1 d . U . . .
C43 C 0.9695(2) 0.4282(6) 0.4957(5) 0.106(2) Uani 1 1 d . U . . .
H43 H 0.948205 0.377993 0.493336 0.127 Uiso 1 1 calc R U . . .
C44 C 0.9822(3) 0.4944(7) 0.5465(4) 0.101(2) Uani 1 1 d . U . . .
H44 H 0.969318 0.490704 0.579944 0.121 Uiso 1 1 calc R U . . .
C45 C 0.9770(7) 0.3672(13) 0.3936(10) 0.153(7) Uani 0.5 1 d . U P . .
H45A H 1.007543 0.339994 0.398598 0.230 Uiso 0.5 1 calc R U P . .
H45B H 0.959151 0.397769 0.345596 0.230 Uiso 0.5 1 calc R U P . .
H45C H 0.956778 0.316333 0.397918 0.230 Uiso 0.5 1 calc R U P . .
C46 C 0.500000 0.0793(8) 0.250000 0.105(3) Uani 1 2 d DS TU P . .
H1 H 0.489(5) 0.136(5) 0.221(5) 0.12(5) Uiso 0.5 1 d D . P A -1
C47 C 0.4575(2) 0.0330(6) 0.2204(3) 0.0896(18) Uani 1 1 d . U . B -1
H47 H 0.427603 0.067448 0.199614 0.108 Uiso 1 1 calc R U . B -1
C48 C 0.4572(3) -0.0619(6) 0.2199(5) 0.113(2) Uani 1 1 d . U . B -1
H48 H 0.428428 -0.093195 0.214222 0.135 Uiso 1 1 calc R U . B -1
C49 C 0.4914(5) -0.1113(8) 0.2263(5) 0.076(3) Uani 0.5 1 d . U P B -1
C50 C 0.4837(6) -0.2152(11) 0.2063(10) 0.134(6) Uani 0.5 1 d . U P B -1
H50A H 0.481438 -0.224151 0.157869 0.201 Uiso 0.5 1 calc R U P B -1
H50B H 0.453344 -0.236961 0.205337 0.201 Uiso 0.5 1 calc R U P B -1
H50C H 0.511321 -0.252080 0.242554 0.201 Uiso 0.5 1 calc R U 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 0.0181 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'
N N 0.0311 0.0180 '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'
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
N1 Zn1 C33 108.06(12) . . ?
N3 Zn1 N1 83.57(11) . . ?
N3 Zn1 C33 110.12(12) . . ?
N5 Zn1 N1 141.63(11) . . ?
N5 Zn1 N3 84.92(10) . . ?
N5 Zn1 N7 83.31(10) . . ?
N5 Zn1 C33 110.27(12) . . ?
N7 Zn1 N1 84.22(11) . . ?
N7 Zn1 N3 142.93(11) . . ?
N7 Zn1 C33 106.93(12) . . ?
C1 N1 Zn1 124.5(2) . . ?
C1 N1 C8 108.1(3) . . ?
C8 N1 Zn1 126.1(2) . . ?
N1 C1 C2 109.8(3) . . ?
N8 C1 N1 127.4(3) . . ?
N8 C1 C2 122.6(3) . . ?
C8 N2 C9 122.7(3) . . ?
C3 C2 C1 132.5(3) . . ?
C3 C2 C7 121.4(3) . . ?
C7 C2 C1 106.1(3) . . ?
C9 N3 Zn1 126.5(2) . . ?
C16 N3 Zn1 124.9(2) . . ?
C16 N3 C9 108.3(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C16 N4 C17 123.5(3) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C17 N5 Zn1 125.4(2) . . ?
C17 N5 C24 108.0(3) . . ?
C24 N5 Zn1 125.6(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C24 N6 C25 122.7(3) . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.0(3) . . ?
C7 C6 H6 121.5 . . ?
C25 N7 Zn1 125.5(2) . . ?
C25 N7 C32 108.2(3) . . ?
C32 N7 Zn1 123.8(2) . . ?
C2 C7 C8 106.5(3) . . ?
C6 C7 C2 121.4(3) . . ?
C6 C7 C8 132.1(3) . . ?
C32 N8 C1 123.2(3) . . ?
N1 C8 C7 109.4(3) . . ?
N2 C8 N1 128.3(3) . . ?
N2 C8 C7 122.3(3) . . ?
C33 N9 C35 124.3(3) . . ?
C33 N9 C37 111.2(3) . . ?
C37 N9 C35 124.5(3) . . ?
N2 C9 N3 127.7(3) . . ?
N2 C9 C10 122.7(3) . . ?
N3 C9 C10 109.4(3) . . ?
C33 N10 C38 111.3(3) . . ?
C33 N10 C40 124.2(3) . . ?
C38 N10 C40 124.5(3) . . ?
C11 C10 C9 132.9(3) . . ?
C11 C10 C15 120.7(3) . . ?
C15 C10 C9 106.3(3) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 C10 117.1(4) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(4) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.5(4) . . ?
C15 C14 H14 121.3 . . ?
C10 C15 C16 106.5(3) . . ?
C14 C15 C10 121.4(3) . . ?
C14 C15 C16 132.0(3) . . ?
N3 C16 C15 109.4(3) . . ?
N4 C16 N3 128.3(3) . . ?
N4 C16 C15 122.1(3) . . ?
N4 C17 N5 127.8(3) . . ?
N4 C17 C18 122.2(3) . . ?
N5 C17 C18 110.0(3) . . ?
C19 C18 C17 132.7(3) . . ?
C23 C18 C17 106.3(3) . . ?
C23 C18 C19 121.0(3) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 H22 121.3 . . ?
C18 C23 C24 106.0(3) . . ?
C22 C23 C18 121.0(3) . . ?
C22 C23 C24 132.9(3) . . ?
N5 C24 C23 109.6(3) . . ?
N6 C24 N5 127.8(3) . . ?
N6 C24 C23 122.6(3) . . ?
N6 C25 N7 127.1(3) . . ?
N6 C25 C26 122.6(3) . . ?
N7 C25 C26 110.3(3) . . ?
C27 C26 C25 133.3(3) . . ?
C27 C26 C31 121.0(3) . . ?
C31 C26 C25 105.8(3) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.5(3) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(3) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 121.1 . . ?
C29 C30 C31 117.8(3) . . ?
C31 C30 H30 121.1 . . ?
C26 C31 C32 106.5(3) . . ?
C30 C31 C26 121.0(3) . . ?
C30 C31 C32 132.5(3) . . ?
N7 C32 C31 109.2(3) . . ?
N8 C32 N7 128.3(3) . . ?
N8 C32 C31 122.4(3) . . ?
N9 C33 Zn1 127.1(2) . . ?
N10 C33 Zn1 129.9(2) . . ?
N10 C33 N9 103.0(3) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
N9 C35 C34 110.1(3) . . ?
N9 C35 H35 108.0 . . ?
N9 C35 C36 110.4(3) . . ?
C34 C35 H35 108.0 . . ?
C34 C35 C36 112.1(4) . . ?
C36 C35 H35 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 H37 126.3 . . ?
C38 C37 N9 107.3(3) . . ?
C38 C37 H37 126.3 . . ?
N10 C38 H38 126.4 . . ?
C37 C38 N10 107.2(3) . . ?
C37 C38 H38 126.4 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N10 C40 C39 110.3(3) . . ?
N10 C40 H40 107.6 . . ?
N10 C40 C41 110.9(3) . . ?
C39 C40 H40 107.6 . . ?
C41 C40 C39 112.7(4) . . ?
C41 C40 H40 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 117.1(7) 5_766 . ?
C45 C42 C43 123.9(14) . . ?
C45 C42 C44 118.9(13) . 5_766 ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.5(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C44 H44 118.3 5_766 . ?
C43 C44 C42 123.3(7) . 5_766 ?
C43 C44 H44 118.3 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H1 98(8) . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 117.8 . . ?
C49 C48 C47 124.4(8) . . ?
C49 C48 H48 117.8 . . ?
C48 C49 C50 120.4(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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 N1 2.089(3) . ?
Zn1 N3 2.084(3) . ?
Zn1 N5 2.081(3) . ?
Zn1 N7 2.082(3) . ?
Zn1 C33 2.094(4) . ?
N1 C1 1.368(4) . ?
N1 C8 1.369(4) . ?
C1 C2 1.460(5) . ?
C1 N8 1.337(4) . ?
N2 C8 1.326(4) . ?
N2 C9 1.334(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.395(5) . ?
N3 C9 1.371(4) . ?
N3 C16 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(5) . ?
N4 C16 1.325(4) . ?
N4 C17 1.338(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
N5 C17 1.364(4) . ?
N5 C24 1.367(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(5) . ?
N6 C24 1.334(4) . ?
N6 C25 1.340(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(5) . ?
N7 C25 1.365(4) . ?
N7 C32 1.375(4) . ?
C7 C8 1.465(5) . ?
N8 C32 1.324(4) . ?
N9 C33 1.365(5) . ?
N9 C35 1.468(5) . ?
N9 C37 1.374(5) . ?
C9 C10 1.457(5) . ?
N10 C33 1.362(4) . ?
N10 C38 1.376(5) . ?
N10 C40 1.470(5) . ?
C10 C11 1.390(5) . ?
C10 C15 1.400(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(5) . ?
C15 C16 1.455(5) . ?
C17 C18 1.454(5) . ?
C18 C19 1.399(5) . ?
C18 C23 1.396(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(5) . ?
C23 C24 1.462(5) . ?
C25 C26 1.458(5) . ?
C26 C27 1.388(5) . ?
C26 C31 1.407(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(5) . ?
C31 C32 1.463(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.515(6) . ?
C35 H35 1.0000 . ?
C35 C36 1.520(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.318(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.513(6) . ?
C40 H40 1.0000 . ?
C40 C41 1.499(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.365(10) . ?
C42 C44 1.362(10) 5_766 ?
C42 C45 1.346(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.317(11) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H1 0.96(2) . ?
C46 C47 1.330(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.332(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.218(13) . ?
C49 C50 1.503(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
