# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_pw049
_database_code_depnum_ccdc_archive 'CCDC 1852299'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_audit_creation_date             2018-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
senshard@tcd.ie
pwix@tcd.ie
kathalia@tcd.ie
schmittw@tcd.ie
_chemical_name_common            ?
_chemical_name_systematic        
"catena-[(2,4,6-tri(pyridin-2-yl)-1,3,5-triazine)-(μ₅-hydrogen benzene-1,3,5-tris(4-benzoato))]-zinc(II)-N,N'-dimethylformamide solvate]"
_chemical_formula_moiety         'C45 H28 N6 O6 Zn, C3 H7 N O'
_chemical_formula_sum            'C48 H35 N7 O7 Zn'
_chemical_formula_weight         887.20
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   33.908(2)
_cell_length_b                   17.5051(13)
_cell_length_c                   15.7559(13)
_cell_angle_alpha                90
_cell_angle_beta                 115.591(5)
_cell_angle_gamma                90
_cell_volume                     8434.6(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.191
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0781 before and 0.0612 after correction. The Ratio of minimum to maximum transmission is 0.7652. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20659
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        58.089
_diffrn_reflns_theta_max         58.089
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4372
_reflns_number_total             5802
_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 V8.35A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_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, 2015)'
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         5802
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0994P)²+23.1281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          
;
The DMF molecule is disordered over three positions and was modeled with idealised geometry and 0.25/0.25/0.5 occupancy.
;
# end Validation Reply Form
_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, All O(H) groups
2. Restrained distances
 N7_1-C46_1
 N7_3-C46_3
 N7_2-C46_2
 1.3625 with sigma of 0.01
 N7_1-C48_1
 N7_3-C48_3
 N7_2-C48_2
 1.4533 with sigma of 0.01
 N7_1-C47_1
 N7_3-C47_3
 N7_2-C47_2
 1.4503 with sigma of 0.01
 O7_1-C46_1
 O7_3-C46_3
 O7_2-C46_2
 1.2164 with sigma of 0.01
 C46_1-C48_1
 C46_3-C48_3
 C46_2-C48_2
 2.4456 with sigma of 0.01
 C48_1-C47_1
 C48_3-C47_3
 C48_2-C47_2
 2.4848 with sigma of 0.01
 C47_1-C46_1
 C47_3-C46_3
 C47_2-C46_2
 2.4578 with sigma of 0.01
 O7_1-N7_1
 O7_3-N7_3
 O7_2-N7_2
 2.2984 with sigma of 0.01
 O7_1-C48_1
 O7_3-C48_3
 O7_2-C48_2
 2.828 with sigma of 0.04
3. Restrained planarity
 C48_1, C47_1, N7_1, C46_1, O7_1
 C48_3, C47_3, N7_3, C46_3, O7_3
 C48_2, C47_2, N7_2, C46_2, O7_2
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C48_3) = Uanis(N7_3)
Uanis(C47_1) = Uanis(C48_1) = Uanis(C46_1) = Uanis(C47_2) = Uanis(C48_2) =
Uanis(C46_2) = Uanis(N7_3) = Uanis(C46_3) = Uanis(C48_3) = Uanis(C47_3)
Uanis(N7_1) = Uanis(N7_2) = Uanis(N7_3)
Uanis(O7_2) = Uanis(O7_1) = Uanis(O7_3)
5. Same fragment restrains
{C48_3, C47_3, N7_3, C46_3, O7_3}
{C48_2, C47_2, N7_2, C46_2, O7_2}
as
{C48_1, C47_1, N7_1, C46_1, O7_1} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Fixed Sof: C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25) C47(0.25) H47A(0.25)
 H47B(0.25) H47C(0.25) N7(0.25) C46(0.25) H46(0.25) O7(0.25) C48(0.5) H48A(0.5)
 H48B(0.5) H48C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) N7(0.5) C46(0.5)
 H46(0.5) O7(0.5) C48(0.25) H48A(0.25) H48B(0.25) H48C(0.25) C47(0.25)
 H47A(0.25) H47B(0.25) H47C(0.25) N7(0.25) C46(0.25) H46(0.25) O7(0.25)
7.a Riding coordinates:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C)
7.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C36(H36), C27(H27), C15(H15), C29(H29), C21(H21), C10(H10), C1(H1),
 C37(H37), C31(H31), C41(H41), C33(H33), C40(H40), C22(H22), C18(H18), C12(H12),
  C13(H13), C17(H17), C11(H11), C16(H16), C4(H4), C43(H43), C25(H25), C2(H2),
 C44(H44), C3(H3), C24(H24), C46(H46), C46(H46), C46(H46)
7.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C)
7.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.58625(2) 0.09898(3) 0.72117(4) 0.0389(2) Uani 1 1 d . . . . .
O3 O 0.60639(9) 0.94914(17) 0.7721(2) 0.0419(8) Uani 1 1 d . . . . .
O4 O 0.54689(9) 1.01089(17) 0.6745(2) 0.0446(8) Uani 1 1 d . . . . .
O2 O 0.54508(9) 0.18303(17) 0.6693(2) 0.0462(8) Uani 1 1 d . . . . .
N2 N 0.65064(11) 0.1179(2) 0.8122(3) 0.0378(9) Uani 1 1 d . . . . .
O1 O 0.60091(10) 0.24468(18) 0.6637(3) 0.0532(9) Uani 1 1 d . . . . .
O6 O 0.19107(10) 0.5513(2) 0.3406(3) 0.0549(9) Uani 1 1 d . . . . .
H6 H 0.1641 0.5541 0.3055 0.082 Uiso 1 1 calc GR . . . .
N1 N 0.58854(11) 0.1107(2) 0.8666(3) 0.0409(9) Uani 1 1 d . . . . .
O5 O 0.19311(11) 0.6526(2) 0.2564(3) 0.0638(10) Uani 1 1 d . . . . .
N3 N 0.62452(12) 0.0829(2) 0.6362(3) 0.0428(10) Uani 1 1 d . . . . .
N4 N 0.70493(11) 0.1392(2) 0.9656(3) 0.0426(10) Uani 1 1 d . . . . .
N5 N 0.72323(11) 0.1371(2) 0.8357(3) 0.0457(10) Uani 1 1 d . . . . .
C35 C 0.54200(14) 0.8765(2) 0.6851(3) 0.0350(10) Uani 1 1 d . . . . .
C8 C 0.66370(14) 0.1267(2) 0.9042(4) 0.0395(11) Uani 1 1 d . . . . .
N6 N 0.80875(13) 0.1633(2) 0.9555(4) 0.0621(13) Uani 1 1 d . . . . .
C38 C 0.56738(14) 0.9498(3) 0.7137(3) 0.0377(11) Uani 1 1 d . . . . .
C6 C 0.68141(14) 0.1224(3) 0.7810(4) 0.0419(12) Uani 1 1 d . . . . .
C9 C 0.62825(14) 0.1241(2) 0.9358(4) 0.0400(11) Uani 1 1 d . . . . .
C7 C 0.73332(14) 0.1447(3) 0.9271(4) 0.0427(12) Uani 1 1 d . . . . .
C20 C 0.53774(14) 0.3165(3) 0.6418(4) 0.0452(12) Uani 1 1 d . . . . .
C34 C 0.56103(15) 0.8083(3) 0.7254(4) 0.0471(12) Uani 1 1 d . . . . .
H34 H 0.5904 0.8074 0.7725 0.056 Uiso 1 1 calc R . . . .
C36 C 0.49937(14) 0.8762(3) 0.6170(4) 0.0466(13) Uani 1 1 d . . . . .
H36 H 0.4857 0.9230 0.5894 0.056 Uiso 1 1 calc R . . . .
C27 C 0.49015(15) 0.5970(3) 0.6201(4) 0.0502(13) Uani 1 1 d . . . . .
H27 H 0.5212 0.5958 0.6502 0.060 Uiso 1 1 calc R . . . .
C5 C 0.66598(15) 0.1072(3) 0.6800(4) 0.0460(12) Uani 1 1 d . . . . .
C28 C 0.46934(14) 0.6676(3) 0.6016(4) 0.0485(13) Uani 1 1 d . . . . .
C14 C 0.78014(14) 0.1586(3) 0.9939(4) 0.0487(13) Uani 1 1 d . . . . .
C26 C 0.46778(15) 0.5285(3) 0.5968(4) 0.0553(15) Uani 1 1 d . . . . .
C32 C 0.49468(14) 0.7401(3) 0.6288(4) 0.0422(12) Uani 1 1 d . . . . .
C15 C 0.79124(14) 0.1647(3) 1.0868(4) 0.0491(13) Uani 1 1 d . . . . .
H15 H 0.7698 0.1602 1.1102 0.059 Uiso 1 1 calc R . . . .
C29 C 0.42357(15) 0.6679(3) 0.5568(4) 0.0557(15) Uani 1 1 d . . . . .
H29 H 0.4085 0.7154 0.5434 0.067 Uiso 1 1 calc R . . . .
C21 C 0.55644(16) 0.3842(3) 0.6335(4) 0.0574(15) Uani 1 1 d . . . . .
H21 H 0.5853 0.3843 0.6378 0.069 Uiso 1 1 calc R . . . .
C10 C 0.63632(16) 0.1368(3) 1.0282(4) 0.0479(12) Uani 1 1 d . . . . .
H10 H 0.6652 0.1450 1.0754 0.057 Uiso 1 1 calc R . . . .
C45 C 0.21196(16) 0.6060(3) 0.3174(4) 0.0499(13) Uani 1 1 d . . . . .
C42 C 0.26003(15) 0.6035(3) 0.3738(4) 0.0547(14) Uani 1 1 d . . . . .
C1 C 0.60908(17) 0.0660(3) 0.5454(4) 0.0536(14) Uani 1 1 d . . . . .
H1 H 0.5800 0.0474 0.5139 0.064 Uiso 1 1 calc R . . . .
C23 C 0.49214(15) 0.4549(3) 0.6137(4) 0.0522(14) Uani 1 1 d . . . . .
C37 C 0.47623(14) 0.8085(3) 0.5884(4) 0.0495(13) Uani 1 1 d . . . . .
H37 H 0.4472 0.8093 0.5400 0.059 Uiso 1 1 calc R . . . .
C31 C 0.42202(16) 0.5312(3) 0.5523(5) 0.0649(17) Uani 1 1 d . . . . .
H31 H 0.4059 0.4848 0.5361 0.078 Uiso 1 1 calc R . . . .
C41 C 0.28621(15) 0.6580(3) 0.3566(4) 0.0536(14) Uani 1 1 d . . . . .
H41 H 0.2730 0.6955 0.3090 0.064 Uiso 1 1 calc R . . . .
C19 C 0.56322(14) 0.2434(3) 0.6589(3) 0.0416(12) Uani 1 1 d . . . . .
C33 C 0.53755(15) 0.7408(3) 0.6975(4) 0.0542(14) Uani 1 1 d . . . . .
H33 H 0.5511 0.6941 0.7259 0.065 Uiso 1 1 calc R . . . .
C40 C 0.33072(16) 0.6572(3) 0.4083(4) 0.0566(15) Uani 1 1 d . . . . .
H40 H 0.3480 0.6948 0.3968 0.068 Uiso 1 1 calc R . . . .
C30 C 0.39983(15) 0.6006(3) 0.5316(5) 0.0613(17) Uani 1 1 d . . . . .
C39 C 0.35099(15) 0.6020(3) 0.4775(5) 0.0622(17) Uani 1 1 d . . . . .
C22 C 0.53364(16) 0.4520(3) 0.6190(4) 0.0612(16) Uani 1 1 d . . . . .
H22 H 0.5470 0.4979 0.6126 0.073 Uiso 1 1 calc R . . . .
C18 C 0.85116(16) 0.1759(3) 1.0157(5) 0.0627(16) Uani 1 1 d . . . . .
H18 H 0.8722 0.1801 0.9912 0.075 Uiso 1 1 calc R . . . .
C12 C 0.55937(17) 0.1250(3) 0.9790(4) 0.0571(14) Uani 1 1 d . . . . .
H12 H 0.5345 0.1261 0.9920 0.068 Uiso 1 1 calc R . . . .
C13 C 0.55463(16) 0.1111(3) 0.8896(4) 0.0516(13) Uani 1 1 d . . . . .
H13 H 0.5261 0.1013 0.8417 0.062 Uiso 1 1 calc R . . . .
C17 C 0.86464(16) 0.1828(3) 1.1110(5) 0.0631(17) Uani 1 1 d . . . . .
H17 H 0.8946 0.1910 1.1517 0.076 Uiso 1 1 calc R . . . .
C11 C 0.60047(17) 0.1373(3) 1.0497(4) 0.0568(14) Uani 1 1 d . . . . .
H11 H 0.6044 0.1460 1.1124 0.068 Uiso 1 1 calc R . . . .
C16 C 0.83428(16) 0.1778(3) 1.1468(5) 0.0637(16) Uani 1 1 d . . . . .
H16 H 0.8430 0.1832 1.2124 0.076 Uiso 1 1 calc R . . . .
C4 C 0.6919(2) 0.1173(4) 0.6336(5) 0.0708(17) Uani 1 1 d . . . . .
H4 H 0.7211 0.1349 0.6663 0.085 Uiso 1 1 calc R . . . .
C43 C 0.27994(16) 0.5490(3) 0.4426(5) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.2626 0.5120 0.4552 0.090 Uiso 1 1 calc R . . . .
C25 C 0.49618(17) 0.3181(3) 0.6344(5) 0.076(2) Uani 1 1 d . . . . .
H25 H 0.4824 0.2717 0.6379 0.091 Uiso 1 1 calc R . . . .
C2 C 0.6333(2) 0.0743(3) 0.4949(4) 0.0658(16) Uani 1 1 d . . . . .
H2 H 0.6211 0.0613 0.4300 0.079 Uiso 1 1 calc R . . . .
C44 C 0.32482(17) 0.5480(3) 0.4932(6) 0.085(2) Uani 1 1 d . . . . .
H44 H 0.3381 0.5097 0.5396 0.102 Uiso 1 1 calc R . . . .
C3 C 0.6747(2) 0.1014(4) 0.5392(5) 0.080(2) Uani 1 1 d . . . . .
H3 H 0.6917 0.1093 0.5052 0.096 Uiso 1 1 calc R . . . .
C24 C 0.47384(18) 0.3865(3) 0.6219(6) 0.091(3) Uani 1 1 d . . . . .
H24 H 0.4453 0.3863 0.6190 0.109 Uiso 1 1 calc R . . . .
C48_1 C 0.7181(6) 0.5243(16) 0.8781(13) 0.097(2) Uani 0.25 1 d D . P A 1
H48A_1 H 0.7065 0.4817 0.9008 0.145 Uiso 0.25 1 d R . P A 1
H48B_1 H 0.7181 0.5708 0.9128 0.145 Uiso 0.25 1 d R . P A 1
H48C_1 H 0.7480 0.5126 0.8880 0.145 Uiso 0.25 1 d R . P A 1
C47_1 C 0.7133(7) 0.5325(14) 0.7171(16) 0.097(2) Uani 0.25 1 d D . P A 1
H47A_1 H 0.7306 0.5787 0.7237 0.145 Uiso 0.25 1 d R . P A 1
H47B_1 H 0.6912 0.5277 0.6519 0.145 Uiso 0.25 1 d R . P A 1
H47C_1 H 0.7325 0.4877 0.7340 0.145 Uiso 0.25 1 d R . P A 1
N7_1 N 0.6914(4) 0.5369(7) 0.7787(13) 0.097(2) Uani 0.25 1 d D . P A 1
C46_1 C 0.6481(5) 0.5520(9) 0.7440(14) 0.097(2) Uani 0.25 1 d D . P A 1
H46_1 H 0.6330 0.5595 0.6779 0.116 Uiso 0.25 1 calc R . P A 1
O7_1 O 0.6265(5) 0.5569(10) 0.7884(16) 0.120(4) Uani 0.25 1 d D . P A 1
C48_3 C 0.6859(4) 0.6557(6) 0.7860(11) 0.097(2) Uani 0.5 1 d D . P B 3
H48A_3 H 0.7117 0.6513 0.8465 0.145 Uiso 0.5 1 calc GR . P B 3
H48B_3 H 0.6620 0.6795 0.7958 0.145 Uiso 0.5 1 calc GR . P B 3
H48C_3 H 0.6929 0.6873 0.7431 0.145 Uiso 0.5 1 calc GR . P B 3
C47_3 C 0.7062(3) 0.5209(6) 0.7819(10) 0.097(2) Uani 0.5 1 d D . P B 3
H47A_3 H 0.7347 0.5423 0.7927 0.145 Uiso 0.5 1 calc GR . P B 3
H47B_3 H 0.6987 0.4795 0.7356 0.145 Uiso 0.5 1 calc GR . P B 3
H47C_3 H 0.7076 0.5008 0.8412 0.145 Uiso 0.5 1 calc GR . P B 3
N7_3 N 0.6727(2) 0.5811(5) 0.7460(6) 0.097(2) Uani 0.5 1 d D . P B 3
C46_3 C 0.6321(3) 0.5649(6) 0.6791(7) 0.097(2) Uani 0.5 1 d D . P B 3
H46_3 H 0.6270 0.5135 0.6577 0.116 Uiso 0.5 1 calc R . P B 3
O7_3 O 0.6015(2) 0.6084(5) 0.6434(8) 0.120(4) Uani 0.5 1 d D . P B 3
C48_2 C 0.7069(6) 0.6909(15) 0.7233(15) 0.097(2) Uani 0.25 1 d D . P C 2
H48A_2 H 0.6924 0.7278 0.6724 0.145 Uiso 0.25 1 d R . P C 2
H48B_2 H 0.7154 0.6458 0.6983 0.145 Uiso 0.25 1 d R . P C 2
H48C_2 H 0.7330 0.7144 0.7725 0.145 Uiso 0.25 1 d R . P C 2
C47_2 C 0.6323(5) 0.6504(13) 0.6981(15) 0.097(2) Uani 0.25 1 d D . P C 2
H47A_2 H 0.6169 0.6974 0.6679 0.145 Uiso 0.25 1 d R . P C 2
H47B_2 H 0.6175 0.6269 0.7331 0.145 Uiso 0.25 1 d R . P C 2
H47C_2 H 0.6321 0.6148 0.6499 0.145 Uiso 0.25 1 d R . P C 2
N7_2 N 0.6771(5) 0.6684(7) 0.7624(12) 0.097(2) Uani 0.25 1 d D . P C 2
C46_2 C 0.6913(5) 0.6645(9) 0.8578(12) 0.097(2) Uani 0.25 1 d D . P C 2
H46_2 H 0.6706 0.6497 0.8804 0.116 Uiso 0.25 1 calc R . P C 2
O7_2 O 0.7284(5) 0.6784(10) 0.9165(13) 0.120(4) Uani 0.25 1 d D . P C 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
Zn1 O4 1.963(3) 1_545 ?
Zn1 O2 1.948(3) . ?
Zn1 N2 2.057(4) . ?
Zn1 N1 2.268(4) . ?
Zn1 N3 2.249(4) . ?
O3 C38 1.243(5) . ?
O4 Zn1 1.963(3) 1_565 ?
O4 C38 1.279(5) . ?
O2 C19 1.268(5) . ?
N2 C8 1.329(6) . ?
N2 C6 1.334(6) . ?
O1 C19 1.248(5) . ?
O6 H6 0.8400 . ?
O6 C45 1.332(6) . ?
N1 C9 1.338(6) . ?
N1 C13 1.347(6) . ?
O5 C45 1.212(6) . ?
N3 C5 1.340(6) . ?
N3 C1 1.327(7) . ?
N4 C8 1.330(6) . ?
N4 C7 1.345(6) . ?
N5 C6 1.328(6) . ?
N5 C7 1.336(6) . ?
C35 C38 1.503(6) . ?
C35 C34 1.375(6) . ?
C35 C36 1.379(6) . ?
C8 C9 1.487(7) . ?
N6 C14 1.350(7) . ?
N6 C18 1.356(7) . ?
C6 C5 1.469(7) . ?
C9 C10 1.378(7) . ?
C7 C14 1.498(6) . ?
C20 C21 1.376(7) . ?
C20 C19 1.502(6) . ?
C20 C25 1.363(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(7) . ?
C27 C26 1.381(7) . ?
C5 C4 1.375(8) . ?
C28 C32 1.488(7) . ?
C28 C29 1.400(6) . ?
C14 C15 1.349(8) . ?
C26 C23 1.492(7) . ?
C26 C31 1.401(7) . ?
C32 C37 1.373(7) . ?
C32 C33 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(7) . ?
C45 C42 1.482(7) . ?
C42 C41 1.407(7) . ?
C42 C43 1.382(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(8) . ?
C23 C22 1.374(7) . ?
C23 C24 1.380(7) . ?
C37 H37 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.391(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.371(7) . ?
C33 H33 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.394(8) . ?
C30 C39 1.500(7) . ?
C39 C44 1.390(8) . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.372(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(8) . ?
C12 C11 1.374(7) . ?
C13 H13 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.374(9) . ?
C11 H11 0.9500 . ?
C16 H16 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.371(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.357(9) . ?
C44 H44 0.9500 . ?
C3 H3 0.9500 . ?
C24 H24 0.9500 . ?
C48_1 H48A_1 0.9801 . ?
C48_1 H48B_1 0.9804 . ?
C48_1 H48C_1 0.9799 . ?
C48_1 N7_1 1.449(8) . ?
C47_1 H47A_1 0.9800 . ?
C47_1 H47B_1 0.9797 . ?
C47_1 H47C_1 0.9797 . ?
C47_1 N7_1 1.456(8) . ?
N7_1 C46_1 1.352(7) . ?
C46_1 H46_1 0.9500 . ?
C46_1 O7_1 1.215(9) . ?
C48_3 H48A_3 0.9800 . ?
C48_3 H48B_3 0.9800 . ?
C48_3 H48C_3 0.9800 . ?
C48_3 N7_3 1.436(7) . ?
C47_3 H47A_3 0.9800 . ?
C47_3 H47B_3 0.9800 . ?
C47_3 H47C_3 0.9800 . ?
C47_3 N7_3 1.473(7) . ?
N7_3 C46_3 1.353(7) . ?
C46_3 H46_3 0.9500 . ?
C46_3 O7_3 1.211(7) . ?
C48_2 H48A_2 0.9800 . ?
C48_2 H48B_2 0.9802 . ?
C48_2 H48C_2 0.9800 . ?
C48_2 N7_2 1.447(8) . ?
C47_2 H47A_2 0.9802 . ?
C47_2 H47B_2 0.9800 . ?
C47_2 H47C_2 0.9798 . ?
C47_2 N7_2 1.450(8) . ?
N7_2 C46_2 1.368(8) . ?
C46_2 H46_2 0.9500 . ?
C46_2 O7_2 1.222(8) . ?

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
O4 Zn1 N2 137.16(13) 1_545 . ?
O4 Zn1 N1 99.82(14) 1_545 . ?
O4 Zn1 N3 98.77(14) 1_545 . ?
O2 Zn1 O4 100.84(13) . 1_545 ?
O2 Zn1 N2 121.56(14) . . ?
O2 Zn1 N1 93.51(14) . . ?
O2 Zn1 N3 109.75(14) . . ?
N2 Zn1 N1 73.61(14) . . ?
N2 Zn1 N3 73.97(15) . . ?
N3 Zn1 N1 146.72(13) . . ?
C38 O4 Zn1 109.6(3) . 1_565 ?
C19 O2 Zn1 112.6(3) . . ?
C8 N2 Zn1 122.2(3) . . ?
C8 N2 C6 116.7(4) . . ?
C6 N2 Zn1 121.1(3) . . ?
C45 O6 H6 109.5 . . ?
C9 N1 Zn1 115.0(3) . . ?
C9 N1 C13 117.0(4) . . ?
C13 N1 Zn1 127.7(3) . . ?
C5 N3 Zn1 113.6(3) . . ?
C1 N3 Zn1 127.5(3) . . ?
C1 N3 C5 117.6(5) . . ?
C8 N4 C7 114.6(4) . . ?
C6 N5 C7 115.0(4) . . ?
C34 C35 C38 120.7(4) . . ?
C34 C35 C36 118.8(4) . . ?
C36 C35 C38 120.6(4) . . ?
N2 C8 N4 124.2(4) . . ?
N2 C8 C9 115.1(4) . . ?
N4 C8 C9 120.6(5) . . ?
C14 N6 C18 116.5(5) . . ?
O3 C38 O4 123.3(4) . . ?
O3 C38 C35 120.1(4) . . ?
O4 C38 C35 116.6(4) . . ?
N2 C6 C5 114.8(4) . . ?
N5 C6 N2 124.0(5) . . ?
N5 C6 C5 121.2(4) . . ?
N1 C9 C8 114.0(4) . . ?
N1 C9 C10 124.1(4) . . ?
C10 C9 C8 121.9(4) . . ?
N4 C7 C14 116.3(5) . . ?
N5 C7 N4 125.4(4) . . ?
N5 C7 C14 118.3(4) . . ?
C21 C20 C19 119.8(4) . . ?
C25 C20 C21 118.4(4) . . ?
C25 C20 C19 121.7(4) . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.0(4) . . ?
N3 C5 C6 114.8(4) . . ?
N3 C5 C4 122.4(5) . . ?
C4 C5 C6 122.9(5) . . ?
C27 C28 C32 121.3(4) . . ?
C27 C28 C29 117.5(4) . . ?
C29 C28 C32 121.2(4) . . ?
N6 C14 C7 116.3(5) . . ?
C15 C14 N6 124.4(4) . . ?
C15 C14 C7 119.3(5) . . ?
C27 C26 C23 120.3(4) . . ?
C27 C26 C31 117.8(4) . . ?
C31 C26 C23 121.7(4) . . ?
C37 C32 C28 121.3(4) . . ?
C37 C32 C33 117.9(4) . . ?
C33 C32 C28 120.9(4) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(5) . . ?
C16 C15 H15 120.8 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.5(5) . . ?
C11 C10 H10 121.3 . . ?
O6 C45 C42 113.1(5) . . ?
O5 C45 O6 122.7(4) . . ?
O5 C45 C42 124.2(5) . . ?
C41 C42 C45 119.1(5) . . ?
C43 C42 C45 121.9(5) . . ?
C43 C42 C41 119.0(5) . . ?
N3 C1 H1 118.5 . . ?
N3 C1 C2 123.0(5) . . ?
C2 C1 H1 118.5 . . ?
C22 C23 C26 121.1(4) . . ?
C22 C23 C24 116.9(4) . . ?
C24 C23 C26 122.0(4) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 C36 121.0(4) . . ?
C32 C37 H37 119.5 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.1(5) . . ?
C30 C31 H31 119.5 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.1(5) . . ?
C40 C41 H41 119.9 . . ?
O2 C19 C20 117.4(4) . . ?
O1 C19 O2 123.3(4) . . ?
O1 C19 C20 119.4(4) . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.1(5) . . ?
C39 C40 H40 119.4 . . ?
C29 C30 C31 119.2(4) . . ?
C29 C30 C39 120.7(4) . . ?
C31 C30 C39 120.1(4) . . ?
C40 C39 C30 120.4(5) . . ?
C44 C39 C40 118.2(5) . . ?
C44 C39 C30 121.3(5) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(5) . . ?
C23 C22 H22 119.1 . . ?
N6 C18 H18 118.9 . . ?
N6 C18 C17 122.1(6) . . ?
C17 C18 H18 118.9 . . ?
C13 C12 H12 120.3 . . ?
C13 C12 C11 119.3(5) . . ?
C11 C12 H12 120.3 . . ?
N1 C13 C12 122.9(5) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.1(5) . . ?
C12 C11 H11 120.5 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C20 C25 H25 119.6 . . ?
C20 C25 C24 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(6) . . ?
C3 C2 H2 120.5 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.2(5) . . ?
C43 C44 H44 119.4 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(6) . . ?
C2 C3 H3 120.4 . . ?
C23 C24 C25 121.5(5) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
H48A_1 C48_1 H48B_1 109.4 . . ?
H48A_1 C48_1 H48C_1 109.5 . . ?
H48B_1 C48_1 H48C_1 109.5 . . ?
N7_1 C48_1 H48A_1 110.4 . . ?
N7_1 C48_1 H48B_1 109.1 . . ?
N7_1 C48_1 H48C_1 109.0 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
N7_1 C47_1 H47A_1 110.0 . . ?
N7_1 C47_1 H47B_1 108.9 . . ?
N7_1 C47_1 H47C_1 109.4 . . ?
C48_1 N7_1 C47_1 116.8(7) . . ?
C46_1 N7_1 C48_1 122.0(8) . . ?
C46_1 N7_1 C47_1 121.2(8) . . ?
N7_1 C46_1 H46_1 116.6 . . ?
O7_1 C46_1 N7_1 126.8(11) . . ?
O7_1 C46_1 H46_1 116.6 . . ?
H48A_3 C48_3 H48B_3 109.5 . . ?
H48A_3 C48_3 H48C_3 109.5 . . ?
H48B_3 C48_3 H48C_3 109.5 . . ?
N7_3 C48_3 H48A_3 109.5 . . ?
N7_3 C48_3 H48B_3 109.5 . . ?
N7_3 C48_3 H48C_3 109.5 . . ?
H47A_3 C47_3 H47B_3 109.5 . . ?
H47A_3 C47_3 H47C_3 109.5 . . ?
H47B_3 C47_3 H47C_3 109.5 . . ?
N7_3 C47_3 H47A_3 109.5 . . ?
N7_3 C47_3 H47B_3 109.5 . . ?
N7_3 C47_3 H47C_3 109.5 . . ?
C48_3 N7_3 C47_3 116.1(6) . . ?
C46_3 N7_3 C48_3 123.5(7) . . ?
C46_3 N7_3 C47_3 120.4(7) . . ?
N7_3 C46_3 H46_3 116.3 . . ?
O7_3 C46_3 N7_3 127.5(9) . . ?
O7_3 C46_3 H46_3 116.3 . . ?
H48A_2 C48_2 H48B_2 109.5 . . ?
H48A_2 C48_2 H48C_2 109.5 . . ?
H48B_2 C48_2 H48C_2 109.5 . . ?
N7_2 C48_2 H48A_2 109.5 . . ?
N7_2 C48_2 H48B_2 109.4 . . ?
N7_2 C48_2 H48C_2 109.5 . . ?
H47A_2 C47_2 H47B_2 109.5 . . ?
H47A_2 C47_2 H47C_2 109.5 . . ?
H47B_2 C47_2 H47C_2 109.5 . . ?
N7_2 C47_2 H47A_2 109.5 . . ?
N7_2 C47_2 H47B_2 109.4 . . ?
N7_2 C47_2 H47C_2 109.5 . . ?
C48_2 N7_2 C47_2 118.4(8) . . ?
C46_2 N7_2 C48_2 120.1(8) . . ?
C46_2 N7_2 C47_2 121.5(8) . . ?
N7_2 C46_2 H46_2 117.3 . . ?
O7_2 C46_2 N7_2 125.5(11) . . ?
O7_2 C46_2 H46_2 117.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_pw049               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: There is a drop of diffraction past 0.89 Angstrom. 
;
####################################################################### 
# 
# 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_pw084
_database_code_depnum_ccdc_archive 'CCDC 1852300'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_audit_creation_date             2018-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
senshard@tcd.ie
pwix@tcd.ie
kathalia@tcd.ie
schmittw@tcd.ie
_chemical_name_common            ?
_chemical_name_systematic        
"catena-[(2,4,6-tri(pyridin-2-yl)-1,3,5-triazine)-(μ₅-hydrogen benzene-1,3,5-tris(4-benzoato))]-manganese(II)-N,N'-dimethylformamide solvate]"
_chemical_formula_moiety         'C45 H28 Mn N6 O6, 1.25(C3 H7 N O)'
_chemical_formula_sum            'C48.75 H36.75 Mn N7.25 O7.25'
_chemical_formula_weight         895.04
_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'
Mn Mn -0.5299 2.8052 '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'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.2604(6)
_cell_length_b                   17.3810(6)
_cell_length_c                   30.3417(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.280(2)
_cell_angle_gamma                90
_cell_volume                     8409.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.42
_cell_measurement_theta_min      3.65
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    3.088
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0689 before and 0.0555 after correction. The Ratio of minimum to maximum transmission is 0.8681. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.473
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12369
_reflns_number_total             15442
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1334
_refine_ls_number_reflns         15442
_refine_ls_number_restraints     424
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.080
_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)+(0.0986P)²+8.2832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1847
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 N13_1-C93_1
 N13_2-C93_2
 N13_3-C93_3
 N13_4-C93_4
 N13_5-C93_5
 N13_6-C93_6
 1.3625 with sigma of 0.02
 N13_1-C95_1
 N13_2-C95_2
 N13_3-C95_3
 N13_4-C95_4
 N13_5-C95_5
 N13_6-C95_6
 1.4533 with sigma of 0.02
 N13_1-C94_1
 N13_2-C94_2
 N13_3-C94_3
 N13_4-C94_4
 N13_5-C94_5
 N13_6-C94_6
 1.4503 with sigma of 0.02
 O13_1-C93_1
 O13_2-C93_2
 O13_3-C93_3
 O13_4-C93_4
 O13_5-C93_5
 O13_6-C93_6
 1.2164 with sigma of 0.02
 O12-C85 = O11-C85
 1.26 with sigma of 0.01
 O7-O13_4
 3 with sigma of 0.02
 C93_1-C95_1
 C93_2-C95_2
 C93_3-C95_3
 C93_4-C95_4
 C93_5-C95_5
 C93_6-C95_6
 2.4456 with sigma of 0.01
 C95_1-C94_1
 C95_2-C94_2
 C95_3-C94_3
 C95_4-C94_4
 C95_5-C94_5
 C95_6-C94_6
 2.4848 with sigma of 0.01
 C94_1-C93_1
 C94_2-C93_2
 C94_3-C93_3
 C94_4-C93_4
 C94_5-C93_5
 C94_6-C93_6
 2.4578 with sigma of 0.01
 O13_1-N13_1
 O13_2-N13_2
 O13_3-N13_3
 O13_4-N13_4
 O13_5-N13_5
 O13_6-N13_6
 2.2984 with sigma of 0.01
 O13_1-C95_1
 O13_2-C95_2
 O13_3-C95_3
 O13_4-C95_4
 O13_5-C95_5
 O13_6-C95_6
 2.828 with sigma of 0.04
 C79A-C75 \\sim C79-C75
 with sigma of 0.02
3. Restrained planarity
 C95_1, C94_1, N13_1, C93_1, O13_1
 C95_2, C94_2, N13_2, C93_2, O13_2
 C95_3, C94_3, N13_3, C93_3, O13_3
 C95_4, C94_4, N13_4, C93_4, O13_4
 C95_5, C94_5, N13_5, C93_5, O13_5
 C95_6, C94_6, N13_6, C93_6, O13_6
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
H94C_4 \\sim H95C_4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
C79A \\sim C80A \\sim C81A \\sim C82A \\sim C83A \\sim C84A \\sim C85A \\sim
O11A \\sim O12A \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84
\\sim C85 \\sim O12 \\sim O11: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C95_5) = Uanis(C93_1) = Uanis(C94_6) = Uanis(C94_5) = Uanis(C95_1) =
Uanis(C95_6) = Uanis(C93_5) = Uanis(C94_1) = Uanis(C93_6)
Uanis(N13_6) = Uanis(N13_5) = Uanis(N13_1)
Uanis(O13_1) = Uanis(O13_6) = Uanis(O13_5)
5. Same fragment restrains
{C95_2, C94_2, N13_2, C93_2, O13_2}
{C95_3, C94_3, N13_3, C93_3, O13_3}
{C95_4, C94_4, N13_4, C93_4, O13_4}
{C95_5, C94_5, N13_5, C93_5, O13_5}
{C95_6, C94_6, N13_6, C93_6, O13_6}
as
{C95_1, C94_1, N13_1, C93_1, O13_1} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Fixed Sof: C79A(0.5) C80A(0.5) H80A(0.5) C81A(0.5) H81A(0.5) C82A(0.5)
 C83A(0.5) H83A(0.5) C84A(0.5) H84A(0.5) C85A(0.5) O11A(0.5) O12A(0.5) C79(0.5)
 C80(0.5) H80(0.5) C81(0.5) H81(0.5) C82(0.5) C83(0.5) H83(0.5) C84(0.5)
 H84(0.5) C85(0.5) O12(0.5) O11(0.5) C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5)
 C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) N13(0.5) C93(0.5) H93(0.5) O13(0.5)
 C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5)
 N13(0.5) C93(0.5) H93(0.5) O13(0.5) C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5)
 C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) N13(0.5) C93(0.5) H93(0.5) O13(0.5)
 C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5)
 C93(0.5) H93(0.5) O13(0.5) C95(0.25) H95A(0.25) H95B(0.25) H95C(0.25)
 C94(0.25) H94A(0.25) H94B(0.25) H94C(0.25) N13(0.25) C93(0.25) H93(0.25)
 O13(0.25) C95(0.25) H95A(0.25) H95B(0.25) H95C(0.25) C94(0.25) H94A(0.25)
 H94B(0.25) H94C(0.25) N13(0.25) C93(0.25) H93(0.25) O13(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10A), C11(H11), C0AA(H0AA), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C41(H41), C42(H42), C44(H44), C45(H45),
  C47(H47), C49(H49), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57),
 C60(H60), C61(H61), C63(H63), C64(H64), C20(H20), C21(H21), C22(H22), C23(H23),
  C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C36(H36), C35(H35),
 C34(H34), C68(H68), C69(H69), C71(H71), C72(H72), C74(H74), C76(H76), C78(H78),
  C80A(H80A), C81A(H81A), C83A(H83A), C84A(H84A), C87(H87), C88(H88), C90(H90),
 C91(H91), C80(H80), C81(H81), C83(H83), C84(H84), C93(H93), C93(H93), C93(H93),
  C93(H93), C93(H93), C93(H93)
7.b Idealised Me refined as rotating group:
 C95(H95A,H95B,H95C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C94(H94A,H94B,
 H94C), C95(H95A,H95B,H95C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C94(H94A,
 H94B,H94C), C95(H95A,H95B,H95C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C),
 C94(H94A,H94B,H94C)
7.c Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C1 C 0.5660(2) 0.86969(19) 0.82228(11) 0.0447(8) Uani 1 1 d . . . . .
H1 H 0.5440 0.8667 0.7909 0.054 Uiso 1 1 calc R . . . .
C2 C 0.6521(2) 0.8764(2) 0.83621(11) 0.0489(8) Uani 1 1 d . . . . .
H2 H 0.6879 0.8780 0.8150 0.059 Uiso 1 1 calc R . . . .
C3 C 0.6846(2) 0.8808(2) 0.88189(12) 0.0492(8) Uani 1 1 d . . . . .
H3 H 0.7434 0.8845 0.8926 0.059 Uiso 1 1 calc R . . . .
C4 C 0.6300(2) 0.8795(2) 0.91165(11) 0.0468(8) Uani 1 1 d . . . . .
H4 H 0.6506 0.8832 0.9431 0.056 Uiso 1 1 calc R . . . .
C5 C 0.5454(2) 0.87296(19) 0.89482(10) 0.0418(7) Uani 1 1 d . . . . .
C6 C 0.4822(2) 0.87556(19) 0.92353(10) 0.0411(7) Uani 1 1 d . . . . .
C7 C 0.4443(2) 0.8915(2) 0.99055(10) 0.0431(7) Uani 1 1 d . . . . .
C8 C 0.3455(2) 0.86785(18) 0.92922(10) 0.0404(7) Uani 1 1 d . . . . .
C9 C 0.2581(2) 0.85092(19) 0.90711(10) 0.0412(7) Uani 1 1 d . . . . .
C10 C 0.1926(2) 0.8478(2) 0.92997(12) 0.0503(8) Uani 1 1 d . . . . .
H10A H 0.2019 0.8599 0.9611 0.060 Uiso 1 1 calc R . . . .
C11 C 0.1143(2) 0.8271(2) 0.90751(13) 0.0556(9) Uani 1 1 d . . . . .
H11 H 0.0686 0.8242 0.9227 0.067 Uiso 1 1 calc R . . . .
C0AA C 0.1034(2) 0.8106(2) 0.86202(12) 0.0539(9) Uani 1 1 d . . . . .
H0AA H 0.0499 0.7959 0.8455 0.065 Uiso 1 1 calc R . . . .
C13 C 0.1712(2) 0.8159(2) 0.84122(11) 0.0463(8) Uani 1 1 d . . . . .
H13 H 0.1627 0.8053 0.8099 0.056 Uiso 1 1 calc R . . . .
C14 C 0.4678(2) 0.9088(2) 1.03948(10) 0.0466(8) Uani 1 1 d . . . . .
C15 C 0.5493(2) 0.9217(2) 1.05805(10) 0.0471(8) Uani 1 1 d . . . . .
H15 H 0.5912 0.9203 1.0402 0.057 Uiso 1 1 calc R . . . .
C16 C 0.5699(3) 0.9369(2) 1.10311(12) 0.0555(9) Uani 1 1 d . . . . .
H16 H 0.6269 0.9444 1.1171 0.067 Uiso 1 1 calc R . . . .
C17 C 0.5088(3) 0.9413(2) 1.12813(11) 0.0540(9) Uani 1 1 d . . . . .
H17 H 0.5225 0.9530 1.1593 0.065 Uiso 1 1 calc R . . . .
C18 C 0.4267(3) 0.9284(2) 1.10729(12) 0.0573(10) Uani 1 1 d . . . . .
H18 H 0.3838 0.9310 1.1245 0.069 Uiso 1 1 calc R . . . .
N6 N 0.4057(2) 0.9121(2) 1.06264(10) 0.0592(8) Uani 1 1 d . . . . .
C39 C 0.3517(2) 0.7049(2) 0.80731(10) 0.0414(7) Uani 1 1 d . . . . .
C40 C 0.3504(2) 0.62860(19) 0.78578(10) 0.0407(7) Uani 1 1 d . . . . .
C41 C 0.4042(2) 0.5698(2) 0.80452(10) 0.0450(8) Uani 1 1 d . . . . .
H41 H 0.4384 0.5765 0.8335 0.054 Uiso 1 1 calc R . . . .
C42 C 0.4085(2) 0.50172(19) 0.78134(10) 0.0445(8) Uani 1 1 d . . . . .
H42 H 0.4457 0.4621 0.7945 0.053 Uiso 1 1 calc R . . . .
C43 C 0.3586(2) 0.4907(2) 0.73858(10) 0.0457(8) Uani 1 1 d . . . . .
C44 C 0.3028(2) 0.54862(19) 0.72074(11) 0.0459(8) Uani 1 1 d . . . . .
H44 H 0.2672 0.5413 0.6923 0.055 Uiso 1 1 calc R . . . .
C45 C 0.2985(2) 0.6167(2) 0.74381(10) 0.0432(7) Uani 1 1 d . . . . .
H45 H 0.2601 0.6556 0.7311 0.052 Uiso 1 1 calc R . . . .
C46 C 0.3653(2) 0.4202(2) 0.71232(11) 0.0476(8) Uani 1 1 d . . . . .
C47 C 0.3698(3) 0.3482(2) 0.73252(11) 0.0514(9) Uani 1 1 d . . . . .
H47 H 0.3704 0.3447 0.7638 0.062 Uiso 1 1 calc R . . . .
C48 C 0.3735(3) 0.2807(2) 0.70788(11) 0.0513(9) Uani 1 1 d . . . . .
C49 C 0.3758(3) 0.2877(2) 0.66219(11) 0.0557(10) Uani 1 1 d . . . . .
H49 H 0.3796 0.2425 0.6451 0.067 Uiso 1 1 calc R . . . .
C50 C 0.3727(3) 0.35915(19) 0.64090(11) 0.0494(9) Uani 1 1 d . . . . .
C51 C 0.3665(2) 0.4248(2) 0.66634(11) 0.0490(8) Uani 1 1 d . . . . .
H51 H 0.3631 0.4738 0.6522 0.059 Uiso 1 1 calc R . . . .
C52 C 0.3694(3) 0.2038(2) 0.72857(11) 0.0517(9) Uani 1 1 d . . . . .
C53 C 0.3260(2) 0.1926(2) 0.76306(11) 0.0479(8) Uani 1 1 d . . . . .
H53 H 0.3004 0.2353 0.7746 0.058 Uiso 1 1 calc R . . . .
C54 C 0.3195(2) 0.1205(2) 0.78093(11) 0.0458(8) Uani 1 1 d . . . . .
H54 H 0.2902 0.1143 0.8049 0.055 Uiso 1 1 calc R . . . .
C55 C 0.3553(2) 0.0563(2) 0.76427(10) 0.0470(8) Uani 1 1 d . . . . .
C56 C 0.3994(3) 0.0676(2) 0.72999(12) 0.0611(11) Uani 1 1 d . . . . .
H56 H 0.4247 0.0250 0.7182 0.073 Uiso 1 1 calc R . . . .
C57 C 0.4069(3) 0.1404(2) 0.71277(13) 0.0668(12) Uani 1 1 d . . . . .
H57 H 0.4383 0.1471 0.6897 0.080 Uiso 1 1 calc R . . . .
C58 C 0.3508(2) -0.02331(18) 0.78512(9) 0.0363(7) Uani 1 1 d . . . . .
C59 C 0.3739(2) 0.36449(19) 0.59220(11) 0.0475(8) Uani 1 1 d . . . . .
C60 C 0.3440(2) 0.3041(2) 0.56314(11) 0.0481(8) Uani 1 1 d . . . . .
H60 H 0.3198 0.2604 0.5744 0.058 Uiso 1 1 calc R . . . .
C61 C 0.3488(2) 0.3068(2) 0.51820(11) 0.0481(8) Uani 1 1 d . . . . .
H61 H 0.3284 0.2649 0.4991 0.058 Uiso 1 1 calc R . . . .
C62 C 0.3832(2) 0.3700(2) 0.50083(11) 0.0452(8) Uani 1 1 d . . . . .
C63 C 0.4115(3) 0.4316(2) 0.52902(11) 0.0508(9) Uani 1 1 d . . . . .
H63 H 0.4339 0.4758 0.5173 0.061 Uiso 1 1 calc R . . . .
C64 C 0.4072(3) 0.4288(2) 0.57420(11) 0.0522(9) Uani 1 1 d . . . . .
H64 H 0.4270 0.4711 0.5931 0.063 Uiso 1 1 calc R . . . .
C65 C 0.3927(2) 0.3733(2) 0.45298(11) 0.0466(8) Uani 1 1 d . . . . .
Mn1 Mn 0.36572(3) 0.85198(3) 0.82911(2) 0.03765(14) Uani 1 1 d . . . . .
N1 N 0.24814(18) 0.83514(16) 0.86245(8) 0.0420(6) Uani 1 1 d . . . . .
N2 N 0.40231(18) 0.86646(15) 0.90316(8) 0.0395(6) Uani 1 1 d . . . . .
N3 N 0.51241(18) 0.86717(15) 0.85018(8) 0.0405(6) Uani 1 1 d . . . . .
N4 N 0.36306(19) 0.88146(17) 0.97331(9) 0.0449(6) Uani 1 1 d . . . . .
N5 N 0.50677(19) 0.88721(17) 0.96767(9) 0.0459(7) Uani 1 1 d . . . . .
O1 O 0.31656(17) 0.76084(13) 0.78467(7) 0.0500(6) Uani 1 1 d . . . . .
O2 O 0.39223(15) 0.71477(14) 0.84737(7) 0.0461(5) Uani 1 1 d . . . . .
O3 O 0.42893(18) 0.42477(16) 0.43755(8) 0.0586(7) Uani 1 1 d . . . . .
O4 O 0.35892(18) 0.31366(16) 0.42883(8) 0.0567(7) Uani 1 1 d . . . . .
H4A H 0.3695 0.3165 0.4029 0.085 Uiso 1 1 calc GR . . . .
O5 O 0.38669(16) -0.07700(13) 0.77032(7) 0.0475(6) Uani 1 1 d . . . . .
O6 O 0.31508(15) -0.02894(13) 0.81768(7) 0.0447(5) Uani 1 1 d . . . . .
C20 C 0.3166(2) 0.67970(19) 0.63875(11) 0.0466(8) Uani 1 1 d . . . . .
H20 H 0.3000 0.6946 0.6659 0.056 Uiso 1 1 calc R . . . .
C21 C 0.3999(2) 0.6802(2) 0.63733(12) 0.0537(9) Uani 1 1 d . . . . .
H21 H 0.4401 0.6949 0.6631 0.064 Uiso 1 1 calc R . . . .
C22 C 0.4249(3) 0.6596(3) 0.59887(15) 0.0645(11) Uani 1 1 d . . . . .
H22 H 0.4827 0.6592 0.5973 0.077 Uiso 1 1 calc R . . . .
C23 C 0.3638(3) 0.6389(2) 0.56146(14) 0.0589(10) Uani 1 1 d . . . . .
H23 H 0.3792 0.6244 0.5340 0.071 Uiso 1 1 calc R . . . .
C24 C 0.2819(2) 0.64009(18) 0.56538(11) 0.0439(8) Uani 1 1 d . . . . .
C25 C 0.2125(2) 0.62044(19) 0.52729(11) 0.0428(7) Uani 1 1 d . . . . .
C26 C 0.1622(2) 0.5896(2) 0.45519(12) 0.0503(8) Uani 1 1 d . . . . .
C27 C 0.0727(2) 0.60625(17) 0.50230(10) 0.0395(7) Uani 1 1 d . . . . .
C28 C -0.0114(2) 0.60584(18) 0.51345(10) 0.0407(7) Uani 1 1 d . . . . .
C29 C -0.0832(2) 0.59067(19) 0.48150(11) 0.0470(8) Uani 1 1 d . . . . .
H29 H -0.0794 0.5808 0.4512 0.056 Uiso 1 1 calc R . . . .
C30 C -0.1598(2) 0.5901(2) 0.49437(12) 0.0537(9) Uani 1 1 d . . . . .
H30 H -0.2098 0.5800 0.4732 0.064 Uiso 1 1 calc R . . . .
C31 C -0.1622(3) 0.6046(3) 0.53901(14) 0.0610(10) Uani 1 1 d . . . . .
H31 H -0.2141 0.6054 0.5489 0.073 Uiso 1 1 calc R . . . .
C32 C -0.0874(3) 0.6180(2) 0.56896(12) 0.0552(9) Uani 1 1 d . . . . .
H32 H -0.0897 0.6269 0.5996 0.066 Uiso 1 1 calc R . . . .
C33 C 0.1783(3) 0.5687(3) 0.41032(13) 0.0611(10) Uani 1 1 d . . . . .
N12 N 0.2576(3) 0.5496(3) 0.40882(12) 0.0796(12) Uani 1 1 d . . . . .
C37 C 0.2740(4) 0.5282(4) 0.36855(16) 0.0919(17) Uani 1 1 d . . . . .
H37 H 0.3296 0.5141 0.3666 0.110 Uiso 1 1 calc R . . . .
C36 C 0.2127(4) 0.5263(4) 0.33034(17) 0.101(2) Uani 1 1 d . . . . .
H36 H 0.2262 0.5117 0.3024 0.122 Uiso 1 1 calc R . . . .
C35 C 0.1329(4) 0.5454(5) 0.33283(16) 0.118(3) Uani 1 1 d . . . . .
H35 H 0.0901 0.5443 0.3066 0.142 Uiso 1 1 calc R . . . .
C34 C 0.1138(3) 0.5663(3) 0.37356(13) 0.0853(17) Uani 1 1 d . . . . .
H34 H 0.0580 0.5787 0.3761 0.102 Uiso 1 1 calc R . . . .
C66 C 0.1180(2) 0.7789(2) 0.63788(11) 0.0470(8) Uani 1 1 d . . . . .
C67 C 0.1175(2) 0.8546(2) 0.66077(11) 0.0438(7) Uani 1 1 d . . . . .
C68 C 0.0802(2) 0.9194(2) 0.63866(11) 0.0486(8) Uani 1 1 d . . . . .
H68 H 0.0572 0.9169 0.6074 0.058 Uiso 1 1 calc R . . . .
C69 C 0.0763(2) 0.9876(2) 0.66172(11) 0.0487(8) Uani 1 1 d . . . . .
H69 H 0.0494 1.0311 0.6463 0.058 Uiso 1 1 calc R . . . .
C70 C 0.1116(2) 0.9930(2) 0.70770(11) 0.0454(8) Uani 1 1 d . . . . .
C71 C 0.1505(2) 0.9276(2) 0.72932(11) 0.0463(8) Uani 1 1 d . . . . .
H71 H 0.1757 0.9304 0.7603 0.056 Uiso 1 1 calc R . . . .
C72 C 0.1530(2) 0.8591(2) 0.70658(11) 0.0447(8) Uani 1 1 d . . . . .
H72 H 0.1787 0.8151 0.7220 0.054 Uiso 1 1 calc R . . . .
C73 C 0.1112(2) 1.0660(2) 0.73260(11) 0.0465(8) Uani 1 1 d . . . . .
C74 C 0.1149(2) 1.1363(2) 0.71074(12) 0.0481(8) Uani 1 1 d . . . . .
H74 H 0.1162 1.1364 0.6796 0.058 Uiso 1 1 calc R . . . .
C75 C 0.1166(2) 1.2065(2) 0.73324(12) 0.0506(9) Uani 1 1 d D . . . .
C76 C 0.1156(2) 1.2053(2) 0.77904(12) 0.0486(8) Uani 1 1 d . . . . .
H76 H 0.1173 1.2525 0.7949 0.058 Uiso 1 1 calc R . . . .
C77 C 0.1120(2) 1.1363(2) 0.80212(11) 0.0460(8) Uani 1 1 d . . . . .
C78 C 0.1096(2) 1.0670(2) 0.77831(11) 0.0457(8) Uani 1 1 d . . . . .
H78 H 0.1069 1.0197 0.7937 0.055 Uiso 1 1 calc R . . . .
C79A C 0.1303(16) 1.2737(8) 0.7044(6) 0.040(4) Uani 0.5 1 d D U . A 2
C80A C 0.1666(8) 0.2762(8) 0.6667(5) 0.046(2) Uani 0.5 1 d . U . B 2
H80A H 0.1885 0.2301 0.6568 0.055 Uiso 0.5 1 calc R . . B 2
C81A C 0.1721(6) 0.3437(6) 0.6429(3) 0.0455(18) Uani 0.5 1 d . U . B 2
H81A H 0.1963 0.3427 0.6168 0.055 Uiso 0.5 1 calc R . . B 2
C82A C 0.1428(6) 0.4121(6) 0.6569(3) 0.0440(17) Uani 0.5 1 d . U . B 2
C83A C 0.1098(6) 0.4125(6) 0.6943(4) 0.0503(19) Uani 0.5 1 d . U . B 2
H83A H 0.0908 0.4596 0.7047 0.060 Uiso 0.5 1 calc R . . B 2
C84A C 0.1031(8) 0.3435(9) 0.7184(4) 0.050(2) Uani 0.5 1 d . U . B 2
H84A H 0.0795 0.3452 0.7446 0.060 Uiso 0.5 1 calc R . . B 2
C85A C 0.1522(7) 0.4851(5) 0.6296(3) 0.0473(18) Uani 0.5 1 d . U . B 2
C86 C 0.1148(2) 1.13705(19) 0.85152(12) 0.0469(8) Uani 1 1 d . . . . .
C87 C 0.0766(2) 1.1956(2) 0.87115(12) 0.0504(9) Uani 1 1 d . . . . .
H87 H 0.0451 1.2336 0.8526 0.061 Uiso 1 1 calc R . . . .
C88 C 0.0835(2) 1.1994(2) 0.91742(12) 0.0517(9) Uani 1 1 d . . . . .
H88 H 0.0566 1.2398 0.9302 0.062 Uiso 1 1 calc R . . . .
C89 C 0.1297(2) 1.1443(2) 0.94518(12) 0.0500(9) Uani 1 1 d . . . . .
C90 C 0.1670(3) 1.0850(2) 0.92578(12) 0.0549(9) Uani 1 1 d . . . . .
H90 H 0.1978 1.0466 0.9443 0.066 Uiso 1 1 calc R . . . .
C91 C 0.1600(3) 1.0812(2) 0.87959(12) 0.0518(9) Uani 1 1 d . . . . .
H91 H 0.1861 1.0402 0.8668 0.062 Uiso 1 1 calc R . . . .
C92 C 0.1402(3) 1.1480(2) 0.99557(12) 0.0514(9) Uani 1 1 d . . . . .
Mn2 Mn 0.11511(4) 0.63722(3) 0.60632(2) 0.04682(16) Uani 1 1 d . . . . .
N7 N -0.01327(19) 0.61890(16) 0.55730(9) 0.0452(7) Uani 1 1 d . . . . .
N8 N 0.13603(18) 0.62086(15) 0.53671(8) 0.0407(6) Uani 1 1 d . . . . .
N9 N 0.25682(18) 0.65907(16) 0.60357(9) 0.0437(6) Uani 1 1 d . . . . .
N10 N 0.08272(19) 0.59138(16) 0.46058(9) 0.0459(7) Uani 1 1 d . . . . .
N11 N 0.2297(2) 0.60480(18) 0.48734(10) 0.0512(7) Uani 1 1 d . . . . .
O7 O 0.14445(18) 0.72093(15) 0.66060(8) 0.0580(7) Uani 1 1 d D . . . .
O8 O 0.09010(16) 0.77318(15) 0.59578(8) 0.0527(6) Uani 1 1 d . . . . .
O9 O 0.17912(19) 1.10054(16) 1.02041(8) 0.0614(7) Uani 1 1 d . . . . .
O10 O 0.10314(19) 1.20838(15) 1.00933(8) 0.0597(7) Uani 1 1 d . . . . .
H10 H 0.1082 1.2067 1.0374 0.089 Uiso 1 1 calc GR . . . .
O11A O 0.1158(4) 0.5432(4) 0.6427(2) 0.0535(13) Uani 0.5 1 d . U . B 2
O12A O 0.1914(4) 0.4835(3) 0.60031(18) 0.0573(14) Uani 0.5 1 d . U . B 2
C79 C 0.1150(15) 1.2858(7) 0.7129(6) 0.036(3) Uani 0.5 1 d D U . A 1
C80 C 0.1452(8) 0.2897(8) 0.6737(5) 0.045(2) Uani 0.5 1 d . U . B 1
H80 H 0.1659 0.2447 0.6618 0.054 Uiso 0.5 1 calc R . . B 1
C81 C 0.1454(6) 0.3605(6) 0.6513(3) 0.0428(17) Uani 0.5 1 d . U . B 1
H81 H 0.1667 0.3631 0.6243 0.051 Uiso 0.5 1 calc R . . B 1
C82 C 0.1153(6) 0.4255(5) 0.6677(3) 0.0399(16) Uani 0.5 1 d . U . B 1
C83 C 0.0843(6) 0.4208(6) 0.7067(3) 0.0465(18) Uani 0.5 1 d . U . B 1
H83 H 0.0625 0.4656 0.7183 0.056 Uiso 0.5 1 calc R . . B 1
C84 C 0.0845(9) 0.3530(9) 0.7288(4) 0.051(2) Uani 0.5 1 d . U . B 1
H84 H 0.0633 0.3514 0.7559 0.061 Uiso 0.5 1 calc R . . B 1
C85 C 0.1154(5) 0.4993(5) 0.6432(2) 0.0376(13) Uani 0.5 1 d D U . B 1
O12 O 0.1552(4) 0.5078(3) 0.61198(19) 0.0404(12) Uani 0.5 1 d D U . B 1
O11 O 0.0741(4) 0.5563(3) 0.65453(16) 0.0424(11) Uani 0.5 1 d D U . B 1
C95_1 C 0.4293(7) 0.2777(10) 0.8785(3) 0.0934(18) Uani 0.5 1 d D . . C 1
H95A_1 H 0.4849 0.2667 0.8966 0.140 Uiso 0.5 1 calc GR . . C 1
H95B_1 H 0.4293 0.3293 0.8655 0.140 Uiso 0.5 1 calc GR . . C 1
H95C_1 H 0.4159 0.2397 0.8543 0.140 Uiso 0.5 1 calc GR . . C 1
C94_1 C 0.3907(7) 0.2703(8) 0.9536(3) 0.0934(18) Uani 0.5 1 d D . . C 1
H94A_1 H 0.3721 0.3173 0.9667 0.140 Uiso 0.5 1 calc GR . . C 1
H94B_1 H 0.4517 0.2656 0.9627 0.140 Uiso 0.5 1 calc GR . . C 1
H94C_1 H 0.3638 0.2256 0.9644 0.140 Uiso 0.5 1 calc GR . . C 1
N13_1 N 0.3683(6) 0.2741(5) 0.9062(3) 0.079(2) Uani 0.5 1 d D . . C 1
C93_1 C 0.2824(6) 0.2739(6) 0.8858(4) 0.0934(18) Uani 0.5 1 d D . . C 1
H93_1 H 0.2416 0.2706 0.9043 0.112 Uiso 0.5 1 calc R . . C 1
O13_1 O 0.2597(5) 0.2778(5) 0.8460(2) 0.097(2) Uani 0.5 1 d D . . C 1
C95_2 C 0.1185(7) 1.2003(7) 0.5373(3) 0.056(5) Uani 0.5 1 d D . . D 1
H95A_2 H 0.1676 1.2248 0.5290 0.084 Uiso 0.5 1 calc GR . . D 1
H95B_2 H 0.1101 1.2209 0.5662 0.084 Uiso 0.5 1 calc GR . . D 1
H95C_2 H 0.0687 1.2109 0.5141 0.084 Uiso 0.5 1 calc GR . . D 1
C94_2 C 0.1961(9) 1.0886(10) 0.5753(5) 0.085(6) Uani 0.5 1 d D . . D 1
H94A_2 H 0.1906 1.1103 0.6044 0.127 Uiso 0.5 1 calc GR . . D 1
H94B_2 H 0.2510 1.1025 0.5689 0.127 Uiso 0.5 1 calc GR . . D 1
H94C_2 H 0.1912 1.0325 0.5763 0.127 Uiso 0.5 1 calc GR . . D 1
N13_2 N 0.1317(6) 1.1185(8) 0.5411(3) 0.058(3) Uani 0.5 1 d D . . D 1
C93_2 C 0.0807(7) 1.0694(8) 0.5110(4) 0.063(4) Uani 0.5 1 d D . . D 1
H93_2 H 0.0910 1.0158 0.5148 0.076 Uiso 0.5 1 calc R . . D 1
O13_2 O 0.0252(4) 1.0887(3) 0.4810(2) 0.0691(16) Uani 0.5 1 d D . . D 1
C95_3 C 0.1186(12) 1.2066(8) 0.5379(6) 0.094(8) Uani 0.5 1 d D . . E 2
H95A_3 H 0.0596 1.2172 0.5251 0.141 Uiso 0.5 1 calc GR . . E 2
H95B_3 H 0.1533 1.2202 0.5161 0.141 Uiso 0.5 1 calc GR . . E 2
H95C_3 H 0.1360 1.2371 0.5653 0.141 Uiso 0.5 1 calc GR . . E 2
C94_3 C 0.0744(10) 1.0707(9) 0.5235(5) 0.072(4) Uani 0.5 1 d D . . E 2
H94A_3 H 0.0774 1.0750 0.4916 0.108 Uiso 0.5 1 calc GR . . E 2
H94B_3 H 0.0167 1.0802 0.5271 0.108 Uiso 0.5 1 calc GR . . E 2
H94C_3 H 0.0916 1.0190 0.5343 0.108 Uiso 0.5 1 calc GR . . E 2
N13_3 N 0.1287(6) 1.1260(8) 0.5487(3) 0.067(4) Uani 0.5 1 d D . . E 2
C93_3 C 0.1928(7) 1.1031(8) 0.5841(4) 0.068(5) Uani 0.5 1 d D . . E 2
H93_3 H 0.1992 1.0498 0.5907 0.082 Uiso 0.5 1 calc R . . E 2
O13_3 O 0.2407(4) 1.1479(4) 0.6069(2) 0.0739(17) Uani 0.5 1 d D . . E 2
C95_4 C 0.0635(6) 0.6221(5) 0.7841(2) 0.078(3) Uani 0.5 1 d D . . F -1
H95A_4 H 0.0421 0.5912 0.8065 0.117 Uiso 0.5 1 calc GR . . F -1
H95B_4 H 0.0883 0.6696 0.7982 0.117 Uiso 0.5 1 calc GR . . F -1
H95C_4 H 0.1062 0.5927 0.7726 0.117 Uiso 0.5 1 calc GR U . F -1
C94_4 C -0.0812(5) 0.6579(7) 0.7443(4) 0.128(6) Uani 0.5 1 d D . . F -1
H94A_4 H -0.1062 0.6571 0.7121 0.191 Uiso 0.5 1 calc GR . . F -1
H94B_4 H -0.0869 0.7095 0.7564 0.191 Uiso 0.5 1 calc GR . . F -1
H94C_4 H -0.1101 0.6205 0.7601 0.191 Uiso 0.5 1 calc GR U . F -1
N13_4 N 0.0000 0.6395(3) 0.7500 0.101(2) Uani 1 2 d DS T P . .
C93_4 C 0.0323(6) 0.6365(4) 0.7036(2) 0.069(2) Uani 0.5 1 d D . . F -1
H93_4 H 0.0889 0.6223 0.7040 0.083 Uiso 0.5 1 calc R . . F -1
O13_4 O -0.0113(5) 0.6510(4) 0.6690(2) 0.114(3) Uani 0.5 1 d D . . F -1
C95_5 C 0.2844(12) 0.2523(16) 0.8866(7) 0.0934(18) Uani 0.25 1 d D . . G 3
H95A_5 H 0.2770 0.2001 0.8744 0.140 Uiso 0.25 1 calc GR . . G 3
H95B_5 H 0.2770 0.2895 0.8619 0.140 Uiso 0.25 1 calc GR . . G 3
H95C_5 H 0.2428 0.2622 0.9053 0.140 Uiso 0.25 1 calc GR . . G 3
C94_5 C 0.4373(13) 0.272(2) 0.8943(6) 0.0934(18) Uani 0.25 1 d D . . G 3
H94A_5 H 0.4579 0.3245 0.9014 0.140 Uiso 0.25 1 calc GR . . G 3
H94B_5 H 0.4237 0.2654 0.8616 0.140 Uiso 0.25 1 calc GR . . G 3
H94C_5 H 0.4806 0.2351 0.9074 0.140 Uiso 0.25 1 calc GR . . G 3
N13_5 N 0.3641(11) 0.2597(10) 0.9124(5) 0.079(2) Uani 0.25 1 d D . . G 3
C93_5 C 0.3731(11) 0.2543(11) 0.9607(5) 0.0934(18) Uani 0.25 1 d D . . G 3
H93_5 H 0.3271 0.2456 0.9752 0.112 Uiso 0.25 1 calc R . . G 3
O13_5 O 0.4472(9) 0.2621(10) 0.9817(4) 0.097(2) Uani 0.25 1 d D . . G 3
C95_6 C 0.4218(12) 0.3095(14) 0.9488(6) 0.0934(18) Uani 0.25 1 d D . . H 2
H95A_6 H 0.4244 0.3611 0.9361 0.140 Uiso 0.25 1 calc GR . . H 2
H95B_6 H 0.4752 0.2830 0.9495 0.140 Uiso 0.25 1 calc GR . . H 2
H95C_6 H 0.4112 0.3137 0.9794 0.140 Uiso 0.25 1 calc GR . . H 2
C94_6 C 0.3486(13) 0.2654(12) 0.8737(4) 0.0934(18) Uani 0.25 1 d D . . H 2
H94A_6 H 0.3945 0.2955 0.8658 0.140 Uiso 0.25 1 calc GR . . H 2
H94B_6 H 0.2948 0.2876 0.8592 0.140 Uiso 0.25 1 calc GR . . H 2
H94C_6 H 0.3521 0.2121 0.8636 0.140 Uiso 0.25 1 calc GR . . H 2
N13_6 N 0.3550(9) 0.2665(7) 0.9214(5) 0.079(2) Uani 0.25 1 d D . . H 2
C93_6 C 0.2984(9) 0.2272(8) 0.9420(5) 0.0934(18) Uani 0.25 1 d D . . H 2
H93_6 H 0.2551 0.1994 0.9229 0.112 Uiso 0.25 1 calc R . . H 2
O13_6 O 0.2989(8) 0.2249(9) 0.9815(4) 0.097(2) Uani 0.25 1 d D . . H 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
C1 H1 0.9500 . ?
C1 C2 1.386(5) . ?
C1 N3 1.329(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C5 C6 1.472(5) . ?
C5 N3 1.359(4) . ?
C6 N2 1.334(4) . ?
C6 N5 1.336(4) . ?
C7 C14 1.490(4) . ?
C7 N4 1.333(4) . ?
C7 N5 1.340(5) . ?
C8 C9 1.477(5) . ?
C8 N2 1.329(4) . ?
C8 N4 1.333(4) . ?
C9 C10 1.380(5) . ?
C9 N1 1.361(4) . ?
C10 H10A 0.9500 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9500 . ?
C11 C0AA 1.387(5) . ?
C0AA H0AA 0.9500 . ?
C0AA C13 1.378(5) . ?
C13 H13 0.9500 . ?
C13 N1 1.332(4) . ?
C14 C15 1.353(5) . ?
C14 N6 1.339(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C18 H18 0.9500 . ?
C18 N6 1.361(4) . ?
C39 C40 1.477(5) . ?
C39 Mn1 2.638(3) . ?
C39 O1 1.261(4) . ?
C39 O2 1.276(4) . ?
C40 C41 1.393(5) . ?
C40 C45 1.398(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.403(4) . ?
C43 C44 1.391(5) . ?
C43 C46 1.478(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(5) . ?
C46 C51 1.401(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(5) . ?
C48 C49 1.399(5) . ?
C48 C52 1.484(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(5) . ?
C50 C51 1.392(5) . ?
C50 C59 1.484(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.386(5) . ?
C52 C57 1.390(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.399(5) . ?
C55 C56 1.388(5) . ?
C55 C58 1.529(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(5) . ?
C57 H57 0.9500 . ?
C58 Mn1 2.532(3) 1_545 ?
C58 O5 1.231(4) . ?
C58 O6 1.244(4) . ?
C59 C60 1.395(5) . ?
C59 C64 1.399(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(5) . ?
C62 C63 1.391(5) . ?
C62 C65 1.491(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.387(5) . ?
C64 H64 0.9500 . ?
C65 O3 1.215(4) . ?
C65 O4 1.325(4) . ?
Mn1 C58 2.532(3) 1_565 ?
Mn1 N1 2.350(3) . ?
Mn1 N2 2.223(3) . ?
Mn1 N3 2.360(3) . ?
Mn1 O1 2.132(2) . ?
Mn1 O2 2.467(2) . ?
Mn1 O5 2.249(2) 1_565 ?
Mn1 O6 2.229(2) 1_565 ?
O4 H4A 0.8400 . ?
O5 Mn1 2.249(2) 1_545 ?
O6 Mn1 2.229(2) 1_545 ?
C20 H20 0.9500 . ?
C20 C21 1.364(5) . ?
C20 N9 1.344(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.357(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(6) . ?
C24 C25 1.489(4) . ?
C24 N9 1.343(5) . ?
C25 N8 1.329(5) . ?
C25 N11 1.325(4) . ?
C26 C33 1.481(5) . ?
C26 N10 1.335(5) . ?
C26 N11 1.345(5) . ?
C27 C28 1.472(5) . ?
C27 N8 1.339(4) . ?
C27 N10 1.333(4) . ?
C28 C29 1.389(4) . ?
C28 N7 1.356(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(5) . ?
C32 H32 0.9500 . ?
C32 N7 1.322(5) . ?
C33 N12 1.340(6) . ?
C33 C34 1.374(6) . ?
N12 C37 1.353(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.373(7) . ?
C36 H36 0.9500 . ?
C36 C35 1.357(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.381(6) . ?
C34 H34 0.9500 . ?
C66 C67 1.489(5) . ?
C66 O7 1.249(4) . ?
C66 O8 1.273(4) . ?
C67 C68 1.387(5) . ?
C67 C72 1.399(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.404(4) . ?
C70 C71 1.400(5) . ?
C70 C73 1.478(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.397(5) . ?
C73 C78 1.392(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.396(5) . ?
C75 C76 1.393(5) . ?
C75 C79A 1.501(12) . ?
C75 C79 1.507(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.396(5) . ?
C77 C78 1.401(5) . ?
C77 C86 1.491(5) . ?
C78 H78 0.9500 . ?
C79A C80A 1.388(18) 1_565 ?
C79A C84A 1.384(16) 1_565 ?
C80A C79A 1.388(18) 1_545 ?
C80A H80A 0.9500 . ?
C80A C81A 1.389(15) . ?
C81A H81A 0.9500 . ?
C81A C82A 1.379(12) . ?
C82A C83A 1.345(13) . ?
C82A C85A 1.540(14) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.421(17) . ?
C84A C79A 1.384(16) 1_545 ?
C84A H84A 0.9500 . ?
C85A O11A 1.273(12) . ?
C85A O12A 1.191(13) . ?
C86 C87 1.386(5) . ?
C86 C91 1.401(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.388(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.393(5) . ?
C89 C90 1.385(5) . ?
C89 C92 1.506(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.385(5) . ?
C91 H91 0.9500 . ?
C92 O9 1.210(4) . ?
C92 O10 1.317(5) . ?
Mn2 N7 2.336(3) . ?
Mn2 N8 2.222(3) . ?
Mn2 N9 2.353(3) . ?
Mn2 O7 2.179(3) . ?
Mn2 O8 2.409(3) . ?
Mn2 O11A 1.970(6) . ?
Mn2 O12 2.338(6) . ?
Mn2 O11 2.224(5) . ?
O10 H10 0.8400 . ?
C79 C80 1.376(17) 1_565 ?
C79 C84 1.392(16) 1_565 ?
C80 C79 1.376(17) 1_545 ?
C80 H80 0.9500 . ?
C80 C81 1.407(16) . ?
C81 H81 0.9500 . ?
C81 C82 1.363(11) . ?
C82 C83 1.377(11) . ?
C82 C85 1.482(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.355(16) . ?
C84 C79 1.392(16) 1_545 ?
C84 H84 0.9500 . ?
C85 O12 1.256(8) . ?
C85 O11 1.280(8) . ?
C95_1 H95A_1 0.9800 . ?
C95_1 H95B_1 0.9800 . ?
C95_1 H95C_1 0.9800 . ?
C95_1 N13_1 1.422(9) . ?
C94_1 H94A_1 0.9800 . ?
C94_1 H94B_1 0.9800 . ?
C94_1 H94C_1 0.9800 . ?
C94_1 N13_1 1.415(8) . ?
N13_1 C93_1 1.412(9) . ?
C93_1 H93_1 0.9500 . ?
C93_1 O13_1 1.195(10) . ?
C95_2 H95A_2 0.9800 . ?
C95_2 H95B_2 0.9800 . ?
C95_2 H95C_2 0.9800 . ?
C95_2 N13_2 1.438(9) . ?
C94_2 H94A_2 0.9800 . ?
C94_2 H94B_2 0.9800 . ?
C94_2 H94C_2 0.9800 . ?
C94_2 N13_2 1.421(9) . ?
N13_2 C93_2 1.398(9) . ?
C93_2 H93_2 0.9500 . ?
C93_2 O13_2 1.197(11) . ?
C95_3 H95A_3 0.9800 . ?
C95_3 H95B_3 0.9800 . ?
C95_3 H95C_3 0.9800 . ?
C95_3 N13_3 1.440(9) . ?
C94_3 H94A_3 0.9800 . ?
C94_3 H94B_3 0.9800 . ?
C94_3 H94C_3 0.9800 . ?
C94_3 N13_3 1.423(9) . ?
N13_3 C93_3 1.399(9) . ?
C93_3 H93_3 0.9500 . ?
C93_3 O13_3 1.217(11) . ?
C95_4 H95A_4 0.9800 . ?
C95_4 H95B_4 0.9800 . ?
C95_4 H95C_4 0.9800 . ?
C95_4 N13_4 1.346(7) . ?
C94_4 H94A_4 0.9800 . ?
C94_4 H94B_4 0.9800 . ?
C94_4 H94C_4 0.9800 . ?
C94_4 N13_4 1.337(7) . ?
N13_4 C93_4 1.597(6) . ?
C93_4 H93_4 0.9500 . ?
C93_4 O13_4 1.173(8) . ?
C95_5 H95A_5 0.9800 . ?
C95_5 H95B_5 0.9800 . ?
C95_5 H95C_5 0.9800 . ?
C95_5 N13_5 1.381(10) . ?
C94_5 H94A_5 0.9800 . ?
C94_5 H94B_5 0.9800 . ?
C94_5 H94C_5 0.9800 . ?
C94_5 N13_5 1.421(11) . ?
N13_5 C93_5 1.448(10) . ?
C93_5 H93_5 0.9500 . ?
C93_5 O13_5 1.257(12) . ?
C95_6 H95A_6 0.9800 . ?
C95_6 H95B_6 0.9800 . ?
C95_6 H95C_6 0.9800 . ?
C95_6 N13_6 1.440(11) . ?
C94_6 H94A_6 0.9800 . ?
C94_6 H94B_6 0.9800 . ?
C94_6 H94C_6 0.9800 . ?
C94_6 N13_6 1.430(10) . ?
N13_6 C93_6 1.389(10) . ?
C93_6 H93_6 0.9500 . ?
C93_6 O13_6 1.199(11) . ?

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
C2 C1 H1 118.1 . . ?
N3 C1 H1 118.1 . . ?
N3 C1 C2 123.9(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 122.7(3) . . ?
N3 C5 C4 123.2(3) . . ?
N3 C5 C6 114.0(3) . . ?
N2 C6 C5 116.8(3) . . ?
N2 C6 N5 123.7(3) . . ?
N5 C6 C5 119.4(3) . . ?
N4 C7 C14 117.3(3) . . ?
N4 C7 N5 125.6(3) . . ?
N5 C7 C14 117.0(3) . . ?
N2 C8 C9 116.4(3) . . ?
N2 C8 N4 124.2(3) . . ?
N4 C8 C9 119.3(3) . . ?
C10 C9 C8 123.2(3) . . ?
N1 C9 C8 114.1(3) . . ?
N1 C9 C10 122.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C0AA 118.4(4) . . ?
C0AA C11 H11 120.8 . . ?
C11 C0AA H0AA 120.5 . . ?
C13 C0AA C11 118.9(3) . . ?
C13 C0AA H0AA 120.5 . . ?
C0AA C13 H13 118.1 . . ?
N1 C13 C0AA 123.8(3) . . ?
N1 C13 H13 118.1 . . ?
C15 C14 C7 119.2(3) . . ?
N6 C14 C7 117.3(3) . . ?
N6 C14 C15 123.5(3) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.7(3) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.3 . . ?
N6 C18 C17 121.4(4) . . ?
N6 C18 H18 119.3 . . ?
C14 N6 C18 117.6(4) . . ?
C40 C39 Mn1 166.9(2) . . ?
O1 C39 C40 119.0(3) . . ?
O1 C39 Mn1 52.98(16) . . ?
O1 C39 O2 120.7(3) . . ?
O2 C39 C40 120.1(3) . . ?
O2 C39 Mn1 68.19(18) . . ?
C41 C40 C39 121.6(3) . . ?
C41 C40 C45 118.9(3) . . ?
C45 C40 C39 119.3(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C46 121.4(3) . . ?
C44 C43 C42 118.5(3) . . ?
C44 C43 C46 120.1(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C43 120.8(3) . . ?
C47 C46 C51 118.8(3) . . ?
C51 C46 C43 120.4(3) . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 118.0(3) . . ?
C47 C48 C52 121.3(3) . . ?
C49 C48 C52 120.6(3) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 122.0(3) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 C59 120.7(3) . . ?
C51 C50 C49 118.2(3) . . ?
C51 C50 C59 121.1(3) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 C46 121.4(3) . . ?
C50 C51 H51 119.3 . . ?
C53 C52 C48 121.2(3) . . ?
C53 C52 C57 118.2(3) . . ?
C57 C52 C48 120.7(3) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 C58 121.0(3) . . ?
C56 C55 C54 118.0(3) . . ?
C56 C55 C58 120.8(3) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.7(4) . . ?
C57 C56 H56 119.7 . . ?
C52 C57 H57 119.4 . . ?
C56 C57 C52 121.2(4) . . ?
C56 C57 H57 119.4 . . ?
C55 C58 Mn1 170.2(2) . 1_545 ?
O5 C58 C55 118.0(3) . . ?
O5 C58 Mn1 62.62(16) . 1_545 ?
O5 C58 O6 123.9(3) . . ?
O6 C58 C55 117.9(3) . . ?
O6 C58 Mn1 61.68(16) . 1_545 ?
C60 C59 C50 120.7(3) . . ?
C60 C59 C64 117.9(3) . . ?
C64 C59 C50 121.3(3) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 C59 121.2(3) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.5(3) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 119.1(3) . . ?
C61 C62 C65 121.9(3) . . ?
C63 C62 C65 119.0(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.4(3) . . ?
C64 C63 H63 119.8 . . ?
C59 C64 H64 119.6 . . ?
C63 C64 C59 120.8(3) . . ?
C63 C64 H64 119.6 . . ?
O3 C65 C62 123.7(3) . . ?
O3 C65 O4 122.9(3) . . ?
O4 C65 C62 113.5(3) . . ?
C58 Mn1 C39 134.62(9) 1_565 . ?
N1 Mn1 C39 87.12(10) . . ?
N1 Mn1 C58 109.35(10) . 1_565 ?
N1 Mn1 N3 139.60(9) . . ?
N1 Mn1 O2 84.49(9) . . ?
N2 Mn1 C39 110.85(10) . . ?
N2 Mn1 C58 114.51(9) . 1_565 ?
N2 Mn1 N1 70.03(10) . . ?
N2 Mn1 N3 69.94(10) . . ?
N2 Mn1 O2 83.22(8) . . ?
N2 Mn1 O5 133.41(10) . 1_565 ?
N2 Mn1 O6 94.00(9) . 1_565 ?
N3 Mn1 C39 102.08(10) . . ?
N3 Mn1 C58 91.98(10) . 1_565 ?
N3 Mn1 O2 85.66(9) . . ?
O1 Mn1 C39 28.17(9) . . ?
O1 Mn1 C58 108.50(9) . 1_565 ?
O1 Mn1 N1 86.77(10) . . ?
O1 Mn1 N2 135.76(9) . . ?
O1 Mn1 N3 119.24(10) . . ?
O1 Mn1 O2 56.72(8) . . ?
O1 Mn1 O5 90.14(9) . 1_565 ?
O1 Mn1 O6 120.67(9) . 1_565 ?
O2 Mn1 C39 28.68(8) . . ?
O2 Mn1 C58 160.11(9) . 1_565 ?
O5 Mn1 C39 110.60(9) 1_565 . ?
O5 Mn1 C58 29.08(9) 1_565 1_565 ?
O5 Mn1 N1 132.23(9) 1_565 . ?
O5 Mn1 N3 81.46(9) 1_565 . ?
O5 Mn1 O2 131.42(8) 1_565 . ?
O6 Mn1 C39 148.12(9) 1_565 . ?
O6 Mn1 C58 29.42(9) 1_565 1_565 ?
O6 Mn1 N1 82.86(9) 1_565 . ?
O6 Mn1 N3 105.14(9) 1_565 . ?
O6 Mn1 O2 167.24(9) 1_565 . ?
O6 Mn1 O5 58.39(9) 1_565 1_565 ?
C9 N1 Mn1 117.1(2) . . ?
C13 N1 C9 116.7(3) . . ?
C13 N1 Mn1 126.1(2) . . ?
C6 N2 Mn1 121.7(2) . . ?
C8 N2 C6 116.7(3) . . ?
C8 N2 Mn1 121.6(2) . . ?
C1 N3 C5 116.9(3) . . ?
C1 N3 Mn1 125.8(2) . . ?
C5 N3 Mn1 117.3(2) . . ?
C8 N4 C7 114.7(3) . . ?
C6 N5 C7 114.8(3) . . ?
C39 O1 Mn1 98.85(19) . . ?
C39 O2 Mn1 83.13(19) . . ?
C65 O4 H4A 109.5 . . ?
C58 O5 Mn1 88.31(19) . 1_545 ?
C58 O6 Mn1 88.91(19) . 1_545 ?
C21 C20 H20 118.5 . . ?
N9 C20 H20 118.5 . . ?
N9 C20 C21 123.0(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(4) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C25 122.4(3) . . ?
N9 C24 C23 123.2(3) . . ?
N9 C24 C25 114.4(3) . . ?
N8 C25 C24 115.5(3) . . ?
N11 C25 C24 119.5(3) . . ?
N11 C25 N8 124.9(3) . . ?
N10 C26 C33 117.9(3) . . ?
N10 C26 N11 125.4(3) . . ?
N11 C26 C33 116.7(4) . . ?
N8 C27 C28 115.4(3) . . ?
N10 C27 C28 120.6(3) . . ?
N10 C27 N8 124.0(3) . . ?
C29 C28 C27 122.2(3) . . ?
N7 C28 C27 115.2(3) . . ?
N7 C28 C29 122.6(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.5(3) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 118.1 . . ?
N7 C32 C31 123.7(4) . . ?
N7 C32 H32 118.1 . . ?
N12 C33 C26 115.8(3) . . ?
N12 C33 C34 123.5(4) . . ?
C34 C33 C26 120.6(4) . . ?
C33 N12 C37 117.3(4) . . ?
N12 C37 H37 119.0 . . ?
N12 C37 C36 122.1(5) . . ?
C36 C37 H37 119.0 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.4(5) . . ?
C35 C36 H36 120.3 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C33 C34 C35 117.7(5) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
O7 C66 C67 119.3(3) . . ?
O7 C66 O8 120.4(4) . . ?
O8 C66 C67 120.3(3) . . ?
C68 C67 C66 122.2(3) . . ?
C68 C67 C72 119.5(3) . . ?
C72 C67 C66 118.3(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.6(3) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 H69 119.7 . . ?
C68 C69 C70 120.6(3) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 C73 121.5(3) . . ?
C71 C70 C69 118.1(3) . . ?
C71 C70 C73 120.3(3) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.4(3) . . ?
C72 C71 H71 119.3 . . ?
C67 C72 H72 120.1 . . ?
C71 C72 C67 119.9(3) . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C70 120.3(3) . . ?
C78 C73 C70 121.5(3) . . ?
C78 C73 C74 118.3(3) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 C73 122.1(3) . . ?
C75 C74 H74 119.0 . . ?
C74 C75 C79A 112.8(7) . . ?
C74 C75 C79 127.0(7) . . ?
C76 C75 C74 118.1(3) . . ?
C76 C75 C79A 128.7(8) . . ?
C76 C75 C79 114.8(7) . . ?
C75 C76 H76 119.2 . . ?
C75 C76 C77 121.6(3) . . ?
C77 C76 H76 119.2 . . ?
C76 C77 C78 118.6(3) . . ?
C76 C77 C86 120.0(3) . . ?
C78 C77 C86 121.2(3) . . ?
C73 C78 C77 121.3(3) . . ?
C73 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C80A C79A C75 129.8(12) 1_565 . ?
C84A C79A C75 114.2(12) 1_565 . ?
C84A C79A C80A 116.0(11) 1_565 1_565 ?
C79A C80A H80A 118.8 1_545 . ?
C79A C80A C81A 122.5(10) 1_545 . ?
C81A C80A H80A 118.8 . . ?
C80A C81A H81A 119.8 . . ?
C82A C81A C80A 120.4(9) . . ?
C82A C81A H81A 119.8 . . ?
C81A C82A C85A 117.8(9) . . ?
C83A C82A C81A 118.9(8) . . ?
C83A C82A C85A 123.2(9) . . ?
C82A C83A H83A 119.6 . . ?
C82A C83A C84A 120.8(9) . . ?
C84A C83A H83A 119.6 . . ?
C79A C84A C83A 121.4(11) 1_545 . ?
C79A C84A H84A 119.3 1_545 . ?
C83A C84A H84A 119.3 . . ?
O11A C85A C82A 112.6(10) . . ?
O12A C85A C82A 120.5(9) . . ?
O12A C85A O11A 126.8(9) . . ?
C87 C86 C77 120.7(3) . . ?
C87 C86 C91 118.3(3) . . ?
C91 C86 C77 121.0(3) . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.0(3) . . ?
C88 C87 H87 119.5 . . ?
C87 C88 H88 119.8 . . ?
C87 C88 C89 120.4(4) . . ?
C89 C88 H88 119.8 . . ?
C88 C89 C92 121.7(3) . . ?
C90 C89 C88 118.9(3) . . ?
C90 C89 C92 119.4(3) . . ?
C89 C90 H90 119.7 . . ?
C89 C90 C91 120.6(3) . . ?
C91 C90 H90 119.7 . . ?
C86 C91 H91 119.6 . . ?
C90 C91 C86 120.8(4) . . ?
C90 C91 H91 119.6 . . ?
O9 C92 C89 123.0(3) . . ?
O9 C92 O10 124.2(3) . . ?
O10 C92 C89 112.8(3) . . ?
N7 Mn2 N9 139.37(10) . . ?
N7 Mn2 O8 86.71(9) . . ?
N7 Mn2 O12 96.72(16) . . ?
N8 Mn2 N7 70.20(10) . . ?
N8 Mn2 N9 69.75(10) . . ?
N8 Mn2 O8 93.02(9) . . ?
N8 Mn2 O12 81.64(16) . . ?
N8 Mn2 O11 131.72(15) . . ?
N9 Mn2 O8 88.74(9) . . ?
O7 Mn2 N7 127.48(11) . . ?
O7 Mn2 N8 138.77(10) . . ?
O7 Mn2 N9 81.25(10) . . ?
O7 Mn2 O8 56.74(9) . . ?
O7 Mn2 O12 124.75(15) . . ?
O7 Mn2 O11 88.56(15) . . ?
O11A Mn2 N7 98.62(19) . . ?
O11A Mn2 N8 116.1(2) . . ?
O11A Mn2 N9 104.8(2) . . ?
O11A Mn2 O7 98.9(2) . . ?
O11A Mn2 O8 150.5(2) . . ?
O12 Mn2 N9 84.10(17) . . ?
O12 Mn2 O8 172.21(17) . . ?
O11 Mn2 N7 89.27(15) . . ?
O11 Mn2 N9 123.15(16) . . ?
O11 Mn2 O8 130.06(15) . . ?
O11 Mn2 O12 57.18(19) . . ?
C28 N7 Mn2 117.3(2) . . ?
C32 N7 C28 117.2(3) . . ?
C32 N7 Mn2 125.4(2) . . ?
C25 N8 C27 116.1(3) . . ?
C25 N8 Mn2 121.9(2) . . ?
C27 N8 Mn2 121.9(2) . . ?
C20 N9 Mn2 125.1(2) . . ?
C24 N9 C20 117.2(3) . . ?
C24 N9 Mn2 117.1(2) . . ?
C27 N10 C26 115.0(3) . . ?
C25 N11 C26 114.5(3) . . ?
C66 O7 Mn2 97.0(2) . . ?
C66 O8 Mn2 85.8(2) . . ?
C92 O10 H10 109.5 . . ?
C85A O11A Mn2 115.9(6) . . ?
C80 C79 C75 114.7(11) 1_565 . ?
C80 C79 C84 118.0(11) 1_565 1_565 ?
C84 C79 C75 127.2(11) 1_565 . ?
C79 C80 H80 120.1 1_545 . ?
C79 C80 C81 119.8(10) 1_545 . ?
C81 C80 H80 120.1 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.9(8) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 C83 118.9(8) . . ?
C81 C82 C85 119.9(8) . . ?
C83 C82 C85 121.2(7) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.8(9) . . ?
C84 C83 H83 119.6 . . ?
C79 C84 H84 119.2 1_545 . ?
C83 C84 C79 121.6(10) . 1_545 ?
C83 C84 H84 119.2 . . ?
O12 C85 C82 122.1(7) . . ?
O12 C85 O11 119.0(7) . . ?
O11 C85 C82 118.9(6) . . ?
C85 O12 Mn2 89.5(5) . . ?
C85 O11 Mn2 94.2(4) . . ?
H95A_1 C95_1 H95B_1 109.5 . . ?
H95A_1 C95_1 H95C_1 109.5 . . ?
H95B_1 C95_1 H95C_1 109.5 . . ?
N13_1 C95_1 H95A_1 109.5 . . ?
N13_1 C95_1 H95B_1 109.5 . . ?
N13_1 C95_1 H95C_1 109.5 . . ?
H94A_1 C94_1 H94B_1 109.5 . . ?
H94A_1 C94_1 H94C_1 109.5 . . ?
H94B_1 C94_1 H94C_1 109.5 . . ?
N13_1 C94_1 H94A_1 109.5 . . ?
N13_1 C94_1 H94B_1 109.5 . . ?
N13_1 C94_1 H94C_1 109.5 . . ?
C94_1 N13_1 C95_1 122.2(7) . . ?
C93_1 N13_1 C95_1 119.1(6) . . ?
C93_1 N13_1 C94_1 118.7(8) . . ?
N13_1 C93_1 H93_1 119.1 . . ?
O13_1 C93_1 N13_1 121.8(9) . . ?
O13_1 C93_1 H93_1 119.1 . . ?
H95A_2 C95_2 H95B_2 109.5 . . ?
H95A_2 C95_2 H95C_2 109.5 . . ?
H95B_2 C95_2 H95C_2 109.5 . . ?
N13_2 C95_2 H95A_2 109.5 . . ?
N13_2 C95_2 H95B_2 109.5 . . ?
N13_2 C95_2 H95C_2 109.5 . . ?
H94A_2 C94_2 H94B_2 109.5 . . ?
H94A_2 C94_2 H94C_2 109.5 . . ?
H94B_2 C94_2 H94C_2 109.5 . . ?
N13_2 C94_2 H94A_2 109.5 . . ?
N13_2 C94_2 H94B_2 109.5 . . ?
N13_2 C94_2 H94C_2 109.5 . . ?
C94_2 N13_2 C95_2 119.9(7) . . ?
C93_2 N13_2 C95_2 119.4(7) . . ?
C93_2 N13_2 C94_2 120.8(8) . . ?
N13_2 C93_2 H93_2 117.0 . . ?
O13_2 C93_2 N13_2 126.0(10) . . ?
O13_2 C93_2 H93_2 117.0 . . ?
H95A_3 C95_3 H95B_3 109.5 . . ?
H95A_3 C95_3 H95C_3 109.5 . . ?
H95B_3 C95_3 H95C_3 109.5 . . ?
N13_3 C95_3 H95A_3 109.5 . . ?
N13_3 C95_3 H95B_3 109.5 . . ?
N13_3 C95_3 H95C_3 109.5 . . ?
H94A_3 C94_3 H94B_3 109.5 . . ?
H94A_3 C94_3 H94C_3 109.5 . . ?
H94B_3 C94_3 H94C_3 109.5 . . ?
N13_3 C94_3 H94A_3 109.5 . . ?
N13_3 C94_3 H94B_3 109.5 . . ?
N13_3 C94_3 H94C_3 109.5 . . ?
C94_3 N13_3 C95_3 120.2(8) . . ?
C93_3 N13_3 C95_3 119.1(7) . . ?
C93_3 N13_3 C94_3 120.7(8) . . ?
N13_3 C93_3 H93_3 118.2 . . ?
O13_3 C93_3 N13_3 123.6(9) . . ?
O13_3 C93_3 H93_3 118.2 . . ?
H95A_4 C95_4 H95B_4 109.5 . . ?
H95A_4 C95_4 H95C_4 109.5 . . ?
H95B_4 C95_4 H95C_4 109.5 . . ?
N13_4 C95_4 H95A_4 109.5 . . ?
N13_4 C95_4 H95B_4 109.5 . . ?
N13_4 C95_4 H95C_4 109.5 . . ?
H94A_4 C94_4 H94B_4 109.5 . . ?
H94A_4 C94_4 H94C_4 109.5 . . ?
H94B_4 C94_4 H94C_4 109.5 . . ?
N13_4 C94_4 H94A_4 109.5 . . ?
N13_4 C94_4 H94B_4 109.5 . . ?
N13_4 C94_4 H94C_4 109.5 . . ?
C95_4 N13_4 C93_4 109.6(5) . . ?
C94_4 N13_4 C95_4 138.0(5) . . ?
C94_4 N13_4 C93_4 112.4(5) . . ?
N13_4 C93_4 H93_4 118.8 . . ?
O13_4 C93_4 N13_4 122.4(8) . . ?
O13_4 C93_4 H93_4 118.8 . . ?
H95A_5 C95_5 H95B_5 109.5 . . ?
H95A_5 C95_5 H95C_5 109.5 . . ?
H95B_5 C95_5 H95C_5 109.5 . . ?
N13_5 C95_5 H95A_5 109.5 . . ?
N13_5 C95_5 H95B_5 109.5 . . ?
N13_5 C95_5 H95C_5 109.5 . . ?
H94A_5 C94_5 H94B_5 109.5 . . ?
H94A_5 C94_5 H94C_5 109.5 . . ?
H94B_5 C94_5 H94C_5 109.5 . . ?
N13_5 C94_5 H94A_5 109.5 . . ?
N13_5 C94_5 H94B_5 109.5 . . ?
N13_5 C94_5 H94C_5 109.5 . . ?
C95_5 N13_5 C94_5 124.0(9) . . ?
C95_5 N13_5 C93_5 117.7(9) . . ?
C94_5 N13_5 C93_5 118.3(8) . . ?
N13_5 C93_5 H93_5 123.1 . . ?
O13_5 C93_5 N13_5 113.8(10) . . ?
O13_5 C93_5 H93_5 123.1 . . ?
H95A_6 C95_6 H95B_6 109.5 . . ?
H95A_6 C95_6 H95C_6 109.5 . . ?
H95B_6 C95_6 H95C_6 109.5 . . ?
N13_6 C95_6 H95A_6 109.5 . . ?
N13_6 C95_6 H95B_6 109.5 . . ?
N13_6 C95_6 H95C_6 109.5 . . ?
H94A_6 C94_6 H94B_6 109.5 . . ?
H94A_6 C94_6 H94C_6 109.5 . . ?
H94B_6 C94_6 H94C_6 109.5 . . ?
N13_6 C94_6 H94A_6 109.5 . . ?
N13_6 C94_6 H94B_6 109.5 . . ?
N13_6 C94_6 H94C_6 109.5 . . ?
C94_6 N13_6 C95_6 119.2(9) . . ?
C93_6 N13_6 C95_6 119.2(8) . . ?
C93_6 N13_6 C94_6 121.5(9) . . ?
N13_6 C93_6 H93_6 116.9 . . ?
O13_6 C93_6 N13_6 126.1(11) . . ?
O13_6 C93_6 H93_6 116.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ack096b3_sq
_database_code_depnum_ccdc_archive 'CCDC 1852474'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
senshard@tcd.ie
pwix@tcd.ie
kathalia@tcd.ie
schmittw@tcd.ie
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45 H28 N1.82 Ni0.3 O3.79, N4.18 Ni0.7 O2.21, C2.10 H4.90 N0.7 O0.7'
_chemical_formula_sum            'C47.1 H32.9 N6.7 Ni1 O6.7'
_chemical_formula_weight         858.61
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   34.7205(18)
_cell_length_b                   17.3089(6)
_cell_length_c                   15.8202(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.923(2)
_cell_angle_gamma                90
_cell_volume                     8550.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.67
_cell_measurement_theta_min      2.830
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 50928 reflections, Rint = 0.5140
 (4350 with I > 3sig(I), Rint = 0.3325)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53655
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.575
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'DUO Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3636
_reflns_number_total             7864
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         7864
_refine_ls_number_restraints     2069
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.3409
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Shared sites
{N1A, N1B}
{C35A, C35}
2. Others
 Fixed Uiso: H5(0.197) H5A(0.195) H10B(0.133) H11B(0.143) H12B(0.148)
 H13B(0.135) H1A(0.095) H2A(0.106) H3A(0.109) H4A(0.103) H1B(0.107) H2B(0.116)
 H3B(0.12) H4B(0.115) H10A(0.128) H11A(0.136) H12A(0.139) H13A(0.134)
 H15A(0.119) H16A(0.114) H17A(0.115) H18A(0.111) H15B(0.129) H16B(0.123)
 H17B(0.126) H18B(0.108) H25(0.117) H24(0.118) H22(0.116) H21(0.119)
 H25A(0.127) H24A(0.125) H22A(0.13) H21A(0.128) H31(0.124) H29(0.125)
 H27(0.115) H27A(0.112) H31A(0.129) H29A(0.131) H37(0.1) H36(0.095) H34(0.108)
 H33(0.109) H33A(0.128) H34A(0.124) H36A(0.119) H37A(0.126) H40A(0.144)
 H41A(0.148) H43A(0.147) H44(0.163) H43(0.171) H41(0.154) H40(0.144) H44A(0.144)
 Fixed X: H5(0.826328) H5A(0.821624) H10B(0.289125) H11B(0.32692)
 H12B(0.401256) H13B(0.437799) H1A(0.463398) H2A(0.451141) H3A(0.380992)
 H4A(0.323101) H1B(0.465712) H2B(0.449632) H3B(0.37825) H4B(0.322946)
 H10A(0.297921) H11A(0.34711) H12A(0.419012) H13A(0.437502) H15A(0.149705)
 H16A(0.105251) H17A(0.133108) H18A(0.20542) H15B(0.153772) H16B(0.108126)
 H17B(0.132806) H18B(0.203406) H25(0.499143) H24(0.542472) H22(0.443525)
 H21(0.400194) H25A(0.500509) H24A(0.5427) H22A(0.437069) H21A(0.394877)
 H31(0.576245) H29(0.587619) H27(0.470102) H27A(0.476172) H31A(0.581689)
 H29A(0.591736) H37(0.554583) H36(0.520207) H34(0.427998) H33(0.462373)
 H33A(0.445631) H34A(0.412814) H36A(0.528991) H37A(0.561809) H40A(0.653332)
 H41A(0.729073) H43A(0.717499) H44(0.641019) H43(0.715733) H41(0.724799)
 H40(0.650084) H44A(0.64389)
 Fixed Y: H5(0.414192) H5A(0.442429) H10B(-0.106441) H11B(-0.089168) H12B(-
 0.072317) H13B(-0.072738) H1A(-0.105908) H2A(-0.110568) H3A(-0.111335) H4A(-
 0.107442) H1B(-0.107115) H2B(-0.121535) H3B(-0.130186) H4B(-0.124417) H10A(-
 0.127618) H11A(-0.093464) H12A(-0.082638) H13A(-0.080206) H15A(-0.197173)
 H16A(-0.20439) H17A(-0.179183) H18A(-0.146759) H15B(-0.19636) H16B(-0.204821)
 H17B(-0.177008) H18B(-0.144201) H25(0.08846) H24(0.198381) H22(0.317565)
 H21(0.207645) H25A(0.08096) H24A(0.192578) H22A(0.324066) H21A(0.212449)
 H31(0.286742) H29(0.519646) H27(0.420358) H27A(0.415682) H31A(0.282883)
 H29A(0.516297) H37(0.613704) H36(0.73376) H34(0.643146) H33(0.523089)
 H33A(0.51773) H34A(0.639255) H36A(0.741639) H37A(0.620113) H40A(0.483357)
 H41A(0.475842) H43A(0.289885) H44(0.301976) H43(0.291828) H41(0.480291)
 H40(0.49044) H44A(0.296991)
 Fixed Z: H5(0.706885) H5A(0.70202) H10B(0.361299) H11B(0.523875)
 H12B(0.59238) H13B(0.498309) H1A(0.179064) H2A(0.021473) H3A(-0.097841) H4A(-
 0.059565) H1B(0.145445) H2B(-0.013584) H3B(-0.126066) H4B(-0.07952)
 H10A(0.401347) H11A(0.55998) H12A(0.590724) H13A(0.47337) H15A(-0.138169)
 H16A(-0.062008) H17A(0.099232) H18A(0.184313) H15B(-0.183119) H16B(-0.109104)
 H17B(0.046418) H18B(0.137787) H25(0.315179) H24(0.366734) H22(0.37419)
 H21(0.322635) H25A(0.378561) H24A(0.424373) H22A(0.28476) H21A(0.238947)
 H31(0.424206) H29(0.449127) H27(0.341558) H27A(0.344039) H31A(0.479101)
 H29A(0.493436) H37(0.509089) H36(0.471639) H34(0.232579) H33(0.270027)
 H33A(0.338184) H34A(0.308458) H36A(0.397592) H37A(0.427317) H40A(0.464879)
 H41A(0.548054) H43A(0.702792) H44(0.415824) H43(0.485195) H41(0.644877)
 H40(0.575507) H44A(0.620985)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ni1A Ni 0.4078(5) -0.1002(10) 0.2938(8) 0.070(2) Uani 0.304(4) 1 d D U P A 1
Ni1B Ni 0.4096(2) -0.1006(5) 0.2657(3) 0.0766(12) Uani 0.696(4) 1 d D U P A 2
O1A O 0.4334(8) 0.0007(15) 0.3243(15) 0.082(4) Uani 0.304(4) 1 d D U P A 1
O1B O 0.4370(3) 0.0030(6) 0.2905(6) 0.080(2) Uani 0.696(4) 1 d D U P A 2
O2A O 0.3755(9) 0.0694(18) 0.2584(18) 0.092(6) Uani 0.304(4) 1 d . U P A 2
O2B O 0.3785(3) 0.0731(7) 0.2206(7) 0.091(3) Uani 0.696(4) 1 d . U P A 1
O3 O 0.4053(10) 0.780(2) 0.3049(17) 0.081(4) Uani 0.304(4) 1 d . U P A 2
O3A O 0.4073(4) 0.7782(8) 0.2730(7) 0.089(3) Uani 0.696(4) 1 d . U P A 1
O4 O 0.4649(14) 0.843(3) 0.361(3) 0.081(5) Uani 0.304(4) 1 d . U P A 2
O4A O 0.4679(5) 0.8393(12) 0.3411(10) 0.079(3) Uani 0.696(4) 1 d . U P A 1
O5 O 0.8025(14) 0.431(3) 0.667(4) 0.132(7) Uani 0.304(4) 1 d D U P A 2
H5 H 0.826328 0.414192 0.706885 0.197 Uiso 0.304(4) 1 d R . P A 2
O5A O 0.7955(5) 0.4381(10) 0.6652(15) 0.130(4) Uani 0.696(4) 1 d D U P A 1
H5A H 0.821624 0.442429 0.702020 0.195 Uiso 0.696(4) 1 d R . P A 1
O6 O 0.7908(6) 0.3229(12) 0.6066(18) 0.165(6) Uani 0.304(4) 1 d D U P A 2
O6A O 0.7969(2) 0.3281(4) 0.7514(6) 0.130(3) Uani 0.696(4) 1 d D U P A 1
N1A N 0.3840(12) -0.092(3) 0.380(3) 0.103(3) Uani 0.304(4) 1 d D U P A 1
N1B N 0.3852(4) -0.0898(12) 0.3739(9) 0.100(2) Uani 0.696(4) 1 d D U P A 2
C9B C 0.3410(4) -0.0999(9) 0.3332(6) 0.096(3) Uani 0.696(4) 1 d DG U P A 2
C10B C 0.3193(3) -0.0996(7) 0.3891(7) 0.111(3) Uani 0.696(4) 1 d G U P A 2
H10B H 0.289125 -0.106441 0.361299 0.133 Uiso 0.696(4) 1 calc R . P A 2
C11B C 0.3418(3) -0.0893(7) 0.4857(7) 0.119(3) Uani 0.696(4) 1 d G U P A 2
H11B H 0.326920 -0.089168 0.523875 0.143 Uiso 0.696(4) 1 calc R . P A 2
C12B C 0.3859(3) -0.0793(9) 0.5264(7) 0.124(3) Uani 0.696(4) 1 d G U P A 2
H12B H 0.401256 -0.072317 0.592380 0.148 Uiso 0.696(4) 1 calc R . P A 2
C13B C 0.4076(3) -0.0796(11) 0.4705(10) 0.112(3) Uani 0.696(4) 1 d G U P A 2
H13B H 0.437799 -0.072738 0.498309 0.135 Uiso 0.696(4) 1 calc R . P A 2
N2A N 0.3445(10) -0.0961(19) 0.2168(17) 0.071(3) Uani 0.304(4) 1 d . U P A 1
N2B N 0.3468(4) -0.0996(7) 0.1901(7) 0.072(2) Uani 0.696(4) 1 d . U P A 2
N4A N 0.2805(7) -0.1235(14) 0.2181(14) 0.076(3) Uani 0.304(4) 1 d . U P A 1
N4B N 0.2783(3) -0.1248(6) 0.1806(7) 0.080(2) Uani 0.696(4) 1 d . U P A 2
N5A N 0.2850(8) -0.1249(15) 0.0722(16) 0.076(3) Uani 0.304(4) 1 d . U P A 1
N5B N 0.2900(3) -0.1272(6) 0.0426(7) 0.080(2) Uani 0.696(4) 1 d . U P A 2
N6B N 0.2071(3) -0.1666(6) -0.0634(7) 0.107(2) Uani 0.696(4) 1 d . U P A 2
C1A C 0.4349(5) -0.1062(14) 0.1306(11) 0.079(3) Uani 0.304(4) 1 d . U P A 1
H1A H 0.463398 -0.105908 0.179064 0.095 Uiso 0.304(4) 1 calc R . P A 1
C2A C 0.4276(6) -0.1090(13) 0.0370(12) 0.088(3) Uani 0.304(4) 1 d G U P A 1
H2A H 0.451141 -0.110568 0.021473 0.106 Uiso 0.304(4) 1 calc R . P A 1
C3A C 0.3860(6) -0.1094(14) -0.0339(10) 0.091(3) Uani 0.304(4) 1 d G U P A 1
H3A H 0.380992 -0.111335 -0.097841 0.109 Uiso 0.304(4) 1 calc R . P A 1
C4A C 0.3516(5) -0.1071(15) -0.0111(13) 0.086(3) Uani 0.304(4) 1 d G U P A 1
H4A H 0.323101 -0.107442 -0.059565 0.103 Uiso 0.304(4) 1 calc R . P A 1
C5A C 0.3589(6) -0.1044(16) 0.0825(15) 0.088(3) Uani 0.304(4) 1 d G U P A 1
N3A N 0.4005(6) -0.1039(16) 0.1534(11) 0.079(3) Uani 0.304(4) 1 d G U P A 1
C5B C 0.3615(2) -0.1123(6) 0.0606(6) 0.082(2) Uani 0.696(4) 1 d . U P A 2
N3B N 0.4039(2) -0.1072(6) 0.1274(4) 0.0771(19) Uani 0.696(4) 1 d G U P A 2
C1B C 0.4367(2) -0.1106(6) 0.0998(5) 0.089(2) Uani 0.696(4) 1 d G U P A 2
H1B H 0.465712 -0.107115 0.145445 0.107 Uiso 0.696(4) 1 calc R . P A 2
C2B C 0.4272(2) -0.1192(6) 0.0053(5) 0.097(2) Uani 0.696(4) 1 d G U P A 2
H2B H 0.449632 -0.121535 -0.013584 0.116 Uiso 0.696(4) 1 calc R . P A 2
C3B C 0.3848(3) -0.1243(6) -0.0615(4) 0.100(3) Uani 0.696(4) 1 d G U P A 2
H3B H 0.378250 -0.130186 -0.126066 0.120 Uiso 0.696(4) 1 calc R . P A 2
C4B C 0.3519(2) -0.1209(6) -0.0339(5) 0.095(3) Uani 0.696(4) 1 d G U P A 2
H4B H 0.322946 -0.124417 -0.079520 0.115 Uiso 0.696(4) 1 calc R . P A 2
C6A C 0.3310(11) -0.1056(18) 0.128(2) 0.074(3) Uani 0.304(4) 1 d . U P A 1
C6B C 0.3298(4) -0.1128(7) 0.0979(7) 0.073(2) Uani 0.696(4) 1 d . U P A 2
C7A C 0.2661(10) -0.1317(17) 0.126(2) 0.074(3) Uani 0.304(4) 1 d . U P A 1
C7B C 0.2647(4) -0.1334(7) 0.0900(8) 0.078(2) Uani 0.696(4) 1 d . U P A 2
C8A C 0.3221(9) -0.1081(18) 0.2613(18) 0.072(3) Uani 0.304(4) 1 d . U P A 1
C8B C 0.3197(4) -0.1074(7) 0.2283(7) 0.078(2) Uani 0.696(4) 1 d . U P A 2
C9A C 0.3440(11) -0.099(3) 0.359(2) 0.097(3) Uani 0.304(4) 1 d D U P A 1
C10A C 0.3266(11) -0.1113(19) 0.420(2) 0.107(3) Uani 0.304(4) 1 d . U P A 1
H10A H 0.297921 -0.127618 0.401347 0.128 Uiso 0.304(4) 1 calc R . P A 1
C11A C 0.3558(10) -0.097(2) 0.511(2) 0.114(4) Uani 0.304(4) 1 d . U P A 1
H11A H 0.347110 -0.093464 0.559980 0.136 Uiso 0.304(4) 1 calc R . P A 1
C12A C 0.3975(11) -0.088(2) 0.528(3) 0.116(4) Uani 0.304(4) 1 d . U P A 1
H12A H 0.419012 -0.082638 0.590724 0.139 Uiso 0.304(4) 1 calc R . P A 1
C13A C 0.4080(11) -0.086(3) 0.459(3) 0.112(3) Uani 0.304(4) 1 d . U P A 1
H13A H 0.437502 -0.080206 0.473370 0.134 Uiso 0.304(4) 1 calc R . P A 1
C14A C 0.2205(4) -0.1527(13) 0.0736(12) 0.094(4) Uani 0.304(4) 1 d . U P A 1
N6A N 0.2040(5) -0.1677(12) -0.0222(12) 0.099(3) Uani 0.304(4) 1 d G U P A 1
C15A C 0.1610(6) -0.1869(12) -0.0727(10) 0.099(3) Uani 0.304(4) 1 d G U P A 1
H15A H 0.149705 -0.197173 -0.138169 0.119 Uiso 0.304(4) 1 calc R . P A 1
C16A C 0.1346(4) -0.1912(12) -0.0275(12) 0.095(4) Uani 0.304(4) 1 d G U P A 1
H16A H 0.105251 -0.204390 -0.062008 0.114 Uiso 0.304(4) 1 calc R . P A 1
C17A C 0.1512(5) -0.1763(12) 0.0683(12) 0.096(4) Uani 0.304(4) 1 d G U P A 1
H17A H 0.133108 -0.179183 0.099232 0.115 Uiso 0.304(4) 1 calc R . P A 1
C18A C 0.1941(5) -0.1570(12) 0.1189(10) 0.093(3) Uani 0.304(4) 1 d G U P A 1
H18A H 0.205420 -0.146759 0.184313 0.111 Uiso 0.304(4) 1 calc R . P A 1
C14B C 0.2180(3) -0.1519(7) 0.0336(9) 0.097(2) Uani 0.696(4) 1 d . U P A 2
C15B C 0.1642(3) -0.1862(7) -0.1178(9) 0.107(3) Uani 0.696(4) 1 d . U P A 2
H15B H 0.153772 -0.196360 -0.183119 0.129 Uiso 0.696(4) 1 calc R . P A 2
C16B C 0.1373(3) -0.1905(7) -0.0737(9) 0.103(3) Uani 0.696(4) 1 d . U P A 2
H16B H 0.108126 -0.204821 -0.109104 0.123 Uiso 0.696(4) 1 calc R . P A 2
C17B C 0.1520(3) -0.1745(7) 0.0185(9) 0.105(2) Uani 0.696(4) 1 d . U P A 2
H17B H 0.132806 -0.177008 0.046418 0.126 Uiso 0.696(4) 1 calc R . P A 2
C18B C 0.1934(3) -0.1551(6) 0.0727(8) 0.090(2) Uani 0.696(4) 1 d . U P A 2
H18B H 0.203406 -0.144201 0.137787 0.108 Uiso 0.696(4) 1 calc R . P A 2
C19A C 0.4130(14) 0.061(2) 0.278(2) 0.080(4) Uani 0.304(4) 1 d D U P A 1
C19B C 0.4182(6) 0.0685(8) 0.2754(12) 0.080(3) Uani 0.696(4) 1 d D U P A 2
C20 C 0.4456(7) 0.1377(8) 0.3141(14) 0.097(3) Uani 0.304(4) 1 d D U P A 1
C25 C 0.4879(7) 0.1350(10) 0.3272(15) 0.097(4) Uani 0.304(4) 1 d G U P A 1
H25 H 0.499143 0.088460 0.315179 0.117 Uiso 0.304(4) 1 calc R . P A 1
C24 C 0.5136(5) 0.2003(13) 0.3578(16) 0.099(4) Uani 0.304(4) 1 d G U P A 1
H24 H 0.542472 0.198381 0.366734 0.118 Uiso 0.304(4) 1 calc R . P A 1
C23 C 0.4971(5) 0.2683(11) 0.3753(15) 0.097(3) Uani 0.304(4) 1 d G U P A 1
C22 C 0.4548(6) 0.2711(8) 0.3622(13) 0.097(3) Uani 0.304(4) 1 d G U P A 1
H22 H 0.443525 0.317565 0.374190 0.116 Uiso 0.304(4) 1 calc R . P A 1
C21 C 0.4291(5) 0.2058(10) 0.3316(14) 0.100(4) Uani 0.304(4) 1 d G U P A 1
H21 H 0.400194 0.207645 0.322635 0.119 Uiso 0.304(4) 1 calc R . P A 1
C20A C 0.4437(3) 0.1362(4) 0.3044(6) 0.091(2) Uani 0.696(4) 1 d D U P A 2
C25A C 0.4876(3) 0.1303(4) 0.3595(6) 0.106(3) Uani 0.696(4) 1 d G U P A 2
H25A H 0.500509 0.080960 0.378561 0.127 Uiso 0.696(4) 1 calc R . P A 2
C24A C 0.5127(2) 0.1966(6) 0.3867(6) 0.104(3) Uani 0.696(4) 1 d G U P A 2
H24A H 0.542700 0.192578 0.424373 0.125 Uiso 0.696(4) 1 calc R . P A 2
C23A C 0.4939(2) 0.2688(5) 0.3589(6) 0.097(2) Uani 0.696(4) 1 d G U P A 2
C22A C 0.4499(2) 0.2747(3) 0.3038(6) 0.109(3) Uani 0.696(4) 1 d G U P A 2
H22A H 0.437069 0.324066 0.284760 0.130 Uiso 0.696(4) 1 calc R . P A 2
C21A C 0.4249(2) 0.2084(4) 0.2766(6) 0.107(3) Uani 0.696(4) 1 d G U P A 2
H21A H 0.394877 0.212449 0.238947 0.128 Uiso 0.696(4) 1 calc R . P A 2
C26 C 0.5191(6) 0.3431(14) 0.379(2) 0.098(3) Uani 0.304(4) 1 d . U P A 2
C31 C 0.5634(7) 0.3363(10) 0.4164(15) 0.104(4) Uani 0.304(4) 1 d G U P A 2
H31 H 0.576245 0.286742 0.424206 0.124 Uiso 0.304(4) 1 calc R . P A 2
C30 C 0.5889(6) 0.4021(12) 0.4426(15) 0.107(3) Uani 0.304(4) 1 d G U P A 2
C29 C 0.5702(7) 0.4747(10) 0.4312(16) 0.104(4) Uani 0.304(4) 1 d G U P A 2
H29 H 0.587619 0.519646 0.449127 0.125 Uiso 0.304(4) 1 calc R . P A 2
C28 C 0.5259(7) 0.4815(13) 0.394(2) 0.097(3) Uani 0.304(4) 1 d G U P A 2
C27 C 0.5004(6) 0.4157(16) 0.367(2) 0.095(3) Uani 0.304(4) 1 d G U P A 2
H27 H 0.470102 0.420358 0.341558 0.115 Uiso 0.304(4) 1 calc R . P A 2
C28A C 0.5310(3) 0.4775(5) 0.4150(8) 0.097(2) Uani 0.696(4) 1 d . U P A 1
C27A C 0.5061(2) 0.4113(7) 0.3825(9) 0.094(2) Uani 0.696(4) 1 d G U P A 1
H27A H 0.476172 0.415682 0.344039 0.112 Uiso 0.696(4) 1 calc R . P A 1
C26A C 0.5250(3) 0.3388(6) 0.4064(7) 0.097(2) Uani 0.696(4) 1 d G U P A 1
C31A C 0.5688(3) 0.3324(4) 0.4628(6) 0.108(3) Uani 0.696(4) 1 d G U P A 1
H31A H 0.581689 0.282883 0.479101 0.129 Uiso 0.696(4) 1 calc R . P A 1
C30A C 0.5936(2) 0.3986(5) 0.4952(6) 0.110(3) Uani 0.696(4) 1 d G U P A 1
C29A C 0.5747(3) 0.4711(4) 0.4713(7) 0.109(3) Uani 0.696(4) 1 d G U P A 1
H29A H 0.591736 0.516297 0.493436 0.131 Uiso 0.696(4) 1 calc R . P A 1
C32 C 0.5117(4) 0.5571(7) 0.3931(12) 0.095(3) Uani 0.304(4) 1 d . U P A 2
C37 C 0.5289(4) 0.6197(8) 0.4530(9) 0.083(3) Uani 0.304(4) 1 d G U P A 2
H37 H 0.554583 0.613704 0.509089 0.100 Uiso 0.304(4) 1 calc R . P A 2
C36 C 0.5085(4) 0.6910(7) 0.4307(10) 0.079(3) Uani 0.304(4) 1 d G U P A 2
H36 H 0.520207 0.733760 0.471639 0.095 Uiso 0.304(4) 1 calc R . P A 2
C35 C 0.4709(4) 0.6997(6) 0.3486(12) 0.086(3) Uani 0.304(4) 1 d G U P A 2
C34 C 0.4537(4) 0.6372(8) 0.2887(10) 0.090(3) Uani 0.304(4) 1 d G U P A 2
H34 H 0.427998 0.643146 0.232579 0.108 Uiso 0.304(4) 1 calc R . P A 2
C33 C 0.4741(4) 0.5659(7) 0.3110(11) 0.091(3) Uani 0.304(4) 1 d G U P A 2
H33 H 0.462373 0.523089 0.270027 0.109 Uiso 0.304(4) 1 calc R . P A 2
C32A C 0.50680(19) 0.5575(3) 0.3855(6) 0.094(2) Uani 0.696(4) 1 d . U P A 1
C33A C 0.46255(18) 0.5632(3) 0.3502(6) 0.107(3) Uani 0.696(4) 1 d G U P A 1
H33A H 0.445631 0.517730 0.338184 0.128 Uiso 0.696(4) 1 calc R . P A 1
C34A C 0.44306(14) 0.6354(4) 0.3326(6) 0.103(3) Uani 0.696(4) 1 d G U P A 1
H34A H 0.412814 0.639255 0.308458 0.124 Uiso 0.696(4) 1 calc R . P A 1
C35A C 0.46782(19) 0.7019(3) 0.3502(6) 0.085(2) Uani 0.696(4) 1 d G U P A 1
C36A C 0.51207(19) 0.6962(3) 0.3855(6) 0.099(3) Uani 0.696(4) 1 d G U P A 1
H36A H 0.528991 0.741639 0.397592 0.119 Uiso 0.696(4) 1 calc R . P A 1
C37A C 0.53156(14) 0.6240(4) 0.4032(6) 0.105(3) Uani 0.696(4) 1 d G U P A 1
H37A H 0.561809 0.620113 0.427317 0.126 Uiso 0.696(4) 1 calc R . P A 1
C38 C 0.4480(15) 0.7876(18) 0.322(4) 0.083(3) Uani 0.304(4) 1 d D U P A 2
C38A C 0.4463(6) 0.7732(7) 0.3269(17) 0.082(2) Uani 0.696(4) 1 d D U P A 1
C39A C 0.6415(3) 0.3926(6) 0.5470(10) 0.118(3) Uani 0.696(4) 1 d . U P A 1
C40A C 0.6670(4) 0.4480(6) 0.5151(10) 0.120(3) Uani 0.696(4) 1 d . U P A 1
H40A H 0.653332 0.483357 0.464879 0.144 Uiso 0.696(4) 1 calc R . P A 1
C41A C 0.7112(4) 0.4432(7) 0.5640(11) 0.124(3) Uani 0.696(4) 1 d . U P A 1
H41A H 0.729073 0.475842 0.548054 0.148 Uiso 0.696(4) 1 calc R . P A 1
C42A C 0.7308(3) 0.3848(6) 0.6439(11) 0.127(3) Uani 0.696(4) 1 d . U P A 1
C43A C 0.7048(3) 0.3304(5) 0.6588(9) 0.123(3) Uani 0.696(4) 1 d . U P A 1
H43A H 0.717499 0.289885 0.702792 0.147 Uiso 0.696(4) 1 calc R . P A 1
C44 C 0.6580(5) 0.3382(9) 0.4623(14) 0.136(5) Uani 0.304(4) 1 d . U P A 2
H44 H 0.641019 0.301976 0.415824 0.163 Uiso 0.304(4) 1 calc R . P A 2
C43 C 0.7024(5) 0.3321(9) 0.5035(15) 0.142(5) Uani 0.304(4) 1 d G U P A 2
H43 H 0.715733 0.291828 0.485195 0.171 Uiso 0.304(4) 1 calc R . P A 2
C42 C 0.7273(4) 0.3851(11) 0.5716(15) 0.131(4) Uani 0.304(4) 1 d DG U P A 2
C41 C 0.7078(6) 0.4441(11) 0.5984(15) 0.128(4) Uani 0.304(4) 1 d G U P A 2
H41 H 0.724799 0.480291 0.644877 0.154 Uiso 0.304(4) 1 calc R . P A 2
C40 C 0.6634(6) 0.4501(10) 0.5572(16) 0.120(4) Uani 0.304(4) 1 d G U P A 2
H40 H 0.650084 0.490440 0.575507 0.144 Uiso 0.304(4) 1 calc R . P A 2
C39 C 0.6385(4) 0.3972(10) 0.4891(15) 0.119(4) Uani 0.304(4) 1 d G U P A 2
C44A C 0.6610(3) 0.3349(5) 0.6103(9) 0.120(3) Uani 0.696(4) 1 d . U P A 1
H44A H 0.643890 0.296991 0.620985 0.144 Uiso 0.696(4) 1 calc R . P A 1
C45 C 0.7734(6) 0.3769(15) 0.635(2) 0.135(4) Uani 0.304(4) 1 d D U P A 2
C45A C 0.7789(3) 0.3827(5) 0.6940(9) 0.127(3) Uani 0.696(4) 1 d D U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1A O1A 1.92(3) . ?
Ni1A O3A 2.13(2) 1_545 ?
Ni1A O4A 2.15(2) 1_545 ?
Ni1A N1A 1.88(3) . ?
Ni1A N2A 2.00(3) . ?
Ni1A N3A 2.124(18) . ?
Ni1A C38A 2.50(2) 1_545 ?
Ni1B O1B 1.987(12) . ?
Ni1B O3 2.18(4) 1_545 ?
Ni1B O4 2.09(4) 1_545 ?
Ni1B N1B 2.226(11) . ?
Ni1B N2B 1.974(13) . ?
Ni1B N3B 2.111(7) . ?
Ni1B C38 2.30(4) 1_545 ?
O1A C19A 1.292(10) . ?
O1B C19B 1.279(8) . ?
O2A C19B 1.38(3) . ?
O2B C19A 1.16(4) . ?
O3 C38 1.39(7) . ?
O3A C38A 1.25(2) . ?
O4 C38 1.15(6) . ?
O4A C38A 1.33(3) . ?
O5 H5 0.8398 . ?
O5 C45 1.301(7) . ?
O5A H5A 0.8396 . ?
O5A C45A 1.300(7) . ?
O6 C45 1.299(10) . ?
O6A C45A 1.269(7) . ?
N1A C9A 1.29(2) . ?
N1A C13A 1.16(3) . ?
N1B C9B 1.3900 . ?
N1B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C9B C8B 1.498(13) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.3900 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3900 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.3900 . ?
C13B H13B 0.9500 . ?
N2A C6A 1.28(4) . ?
N2A C8A 1.27(4) . ?
N2B C6B 1.333(13) . ?
N2B C8B 1.329(17) . ?
N4A C7A 1.33(3) . ?
N4A C8A 1.33(3) . ?
N4B C7B 1.306(13) . ?
N4B C8B 1.334(15) . ?
N5A C6A 1.49(4) . ?
N5A C7A 1.29(4) . ?
N5B C6B 1.295(14) . ?
N5B C7B 1.387(15) . ?
N6B C14B 1.434(14) . ?
N6B C15B 1.396(11) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C1A N3A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A N3A 1.3900 . ?
C5A C6A 1.44(4) . ?
C5B N3B 1.3900 . ?
C5B C4B 1.3900 . ?
C5B C6B 1.458(14) . ?
N3B C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C7A C14A 1.48(3) . ?
C7B C14B 1.506(15) . ?
C8A C9A 1.40(4) . ?
C9A C10A 1.35(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.38(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.36(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.30(4) . ?
C13A H13A 0.9500 . ?
C14A N6A 1.3900 . ?
C14A C18A 1.3900 . ?
N6A C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9500 . ?
C14B C18B 1.255(14) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.393(15) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.346(15) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.354(13) . ?
C18B H18B 0.9500 . ?
C19A C20 1.68(5) . ?
C19B C20A 1.42(2) . ?
C20 C25 1.3900 . ?
C20 C21 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C23 C26A 1.501(17) . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C20A C25A 1.3900 . ?
C20A C21A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C23A 1.3900 . ?
C23A C22A 1.3900 . ?
C23A C26 1.51(2) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C26 C31 1.3900 . ?
C26 C27 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C30 C39 1.55(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C28 C32 1.40(2) . ?
C27 H27 0.9500 . ?
C28A C27A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A C32A 1.580(9) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.3900 . ?
C26A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.3900 . ?
C30A C29A 1.3900 . ?
C30A C39A 1.502(12) . ?
C29A H29A 0.9500 . ?
C32 C37 1.3900 . ?
C32 C33 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C35 C38 1.68(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C32A C33A 1.3900 . ?
C32A C37A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C35A C38A 1.407(16) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C39A C40A 1.531(16) . ?
C39A C44A 1.365(15) . ?
C40A H40A 0.9500 . ?
C40A C41A 1.388(13) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.527(18) . ?
C42A C43A 1.392(15) . ?
C42A C45A 1.504(13) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.374(12) . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C44 C39 1.3900 . ?
C43 H43 0.9500 . ?
C43 C42 1.3900 . ?
C42 C41 1.3900 . ?
C42 C45 1.480(17) . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C44A H44A 0.9500 . ?

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
O1A Ni1A O3A 155.3(12) . 1_545 ?
O1A Ni1A O4A 94.8(11) . 1_545 ?
O1A Ni1A N2A 112.7(14) . . ?
O1A Ni1A N3A 96.9(11) . . ?
O1A Ni1A C38A 126.7(11) . 1_545 ?
O3A Ni1A O4A 61.0(8) 1_545 1_545 ?
O3A Ni1A C38A 30.0(6) 1_545 1_545 ?
O4A Ni1A C38A 32.2(8) 1_545 1_545 ?
N1A Ni1A O1A 92.9(17) . . ?
N1A Ni1A O3A 102.1(18) . 1_545 ?
N1A Ni1A O4A 116.8(16) . 1_545 ?
N1A Ni1A N2A 73.9(15) . . ?
N1A Ni1A N3A 150.3(16) . . ?
N1A Ni1A C38A 106.2(18) . 1_545 ?
N2A Ni1A O3A 90.4(12) . 1_545 ?
N2A Ni1A O4A 150.5(13) . 1_545 ?
N2A Ni1A N3A 76.5(10) . . ?
N2A Ni1A C38A 120.3(12) . 1_545 ?
N3A Ni1A O3A 79.6(9) . 1_545 ?
N3A Ni1A O4A 90.2(9) . 1_545 ?
N3A Ni1A C38A 90.1(10) . 1_545 ?
O1B Ni1B N1B 94.8(6) . . ?
O1B Ni1B N3B 94.2(4) . . ?
O3 Ni1B N1B 76.3(9) 1_545 . ?
O4 Ni1B N1B 91.3(12) 1_545 . ?
O4 Ni1B N3B 111.2(11) 1_545 . ?
N2B Ni1B O1B 114.7(6) . . ?
N2B Ni1B N1B 77.0(5) . . ?
N2B Ni1B N3B 78.2(4) . . ?
N3B Ni1B N1B 155.1(5) . . ?
C19A O1A Ni1A 121(2) . . ?
C19B O1B Ni1B 127.0(10) . . ?
C38A O3A Ni1A 91.6(9) . 1_565 ?
C38A O4A Ni1A 88.3(14) . 1_565 ?
C45 O5 H5 113.1 . . ?
C45A O5A H5A 109.5 . . ?
C9A N1A Ni1A 125(3) . . ?
C13A N1A Ni1A 117(3) . . ?
C13A N1A C9A 118(3) . . ?
C9B N1B Ni1B 110.3(7) . . ?
C9B N1B C13B 120.0 . . ?
C13B N1B Ni1B 129.6(7) . . ?
N1B C9B C10B 120.0 . . ?
N1B C9B C8B 115.7(10) . . ?
C10B C9B C8B 124.2(10) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
N1B C13B H13B 120.0 . . ?
C12B C13B N1B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C6A N2A Ni1A 116(2) . . ?
C8A N2A Ni1A 115.7(19) . . ?
C8A N2A C6A 124(3) . . ?
C6B N2B Ni1B 120.3(8) . . ?
C8B N2B Ni1B 122.5(8) . . ?
C8B N2B C6B 114.6(11) . . ?
C7A N4A C8A 113(2) . . ?
C7B N4B C8B 115.4(10) . . ?
C7A N5A C6A 111(2) . . ?
C6B N5B C7B 112.9(9) . . ?
C15B N6B C14B 114.4(10) . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A N3A 120.0 . . ?
N3A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A C6A 133.4(18) . . ?
N3A C5A C4A 120.0 . . ?
N3A C5A C6A 106.6(18) . . ?
C1A N3A Ni1A 123.2(10) . . ?
C5A N3A Ni1A 116.8(10) . . ?
C5A N3A C1A 120.0 . . ?
N3B C5B C4B 120.0 . . ?
N3B C5B C6B 115.4(6) . . ?
C4B C5B C6B 124.5(6) . . ?
C5B N3B Ni1B 112.3(4) . . ?
C1B N3B Ni1B 127.6(4) . . ?
C1B N3B C5B 120.0 . . ?
N3B C1B H1B 120.0 . . ?
N3B C1B C2B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
N2A C6A N5A 118(3) . . ?
N2A C6A C5A 123(3) . . ?
C5A C6A N5A 119(2) . . ?
N2B C6B C5B 112.9(9) . . ?
N5B C6B N2B 127.2(11) . . ?
N5B C6B C5B 119.8(8) . . ?
N4A C7A C14A 116(2) . . ?
N5A C7A N4A 132(3) . . ?
N5A C7A C14A 112(2) . . ?
N4B C7B N5B 125.1(11) . . ?
N4B C7B C14B 116.9(12) . . ?
N5B C7B C14B 118.0(9) . . ?
N2A C8A N4A 123(2) . . ?
N2A C8A C9A 115(3) . . ?
N4A C8A C9A 122(3) . . ?
N2B C8B C9B 113.0(11) . . ?
N2B C8B N4B 124.6(10) . . ?
N4B C8B C9B 122.3(12) . . ?
N1A C9A C8A 107(3) . . ?
N1A C9A C10A 127(3) . . ?
C10A C9A C8A 125(3) . . ?
C9A C10A H10A 124.4 . . ?
C9A C10A C11A 111(3) . . ?
C11A C10A H10A 124.4 . . ?
C10A C11A H11A 121.3 . . ?
C12A C11A C10A 117(3) . . ?
C12A C11A H11A 121.3 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120(3) . . ?
C13A C12A H12A 120.0 . . ?
N1A C13A C12A 125(3) . . ?
N1A C13A H13A 117.6 . . ?
C12A C13A H13A 117.6 . . ?
N6A C14A C7A 119.2(16) . . ?
N6A C14A C18A 120.0 . . ?
C18A C14A C7A 120.7(16) . . ?
C15A N6A C14A 120.0 . . ?
N6A C15A H15A 120.0 . . ?
N6A C15A C16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C14A C18A H18A 120.0 . . ?
C17A C18A C14A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
N6B C14B C7B 112.5(10) . . ?
C18B C14B N6B 127.1(10) . . ?
C18B C14B C7B 120.4(11) . . ?
N6B C15B H15B 120.9 . . ?
C16B C15B N6B 118.2(11) . . ?
C16B C15B H15B 120.9 . . ?
C15B C16B H16B 119.7 . . ?
C17B C16B C15B 120.6(10) . . ?
C17B C16B H16B 119.7 . . ?
C16B C17B H17B 118.8 . . ?
C16B C17B C18B 122.3(11) . . ?
C18B C17B H17B 118.8 . . ?
C14B C18B C17B 117.3(11) . . ?
C14B C18B H18B 121.4 . . ?
C17B C18B H18B 121.4 . . ?
O1A C19A C20 109(3) . . ?
O2B C19A O1A 136(4) . . ?
O2B C19A C20 115(2) . . ?
O1B C19B O2A 117.5(18) . . ?
O1B C19B C20A 118.4(13) . . ?
O2A C19B C20A 121.2(16) . . ?
C25 C20 C19A 122.3(15) . . ?
C25 C20 C21 120.0 . . ?
C21 C20 C19A 117.7(15) . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C26A 119.4(14) . . ?
C22 C23 C26A 120.6(14) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C25A C20A C19B 120.1(8) . . ?
C25A C20A C21A 120.0 . . ?
C21A C20A C19B 119.9(8) . . ?
C20A C25A H25A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A C26 123.3(10) . . ?
C22A C23A C26 116.5(10) . . ?
C23A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C31 C26 C23A 116.8(14) . . ?
C31 C26 C27 120.0 . . ?
C27 C26 C23A 123.1(15) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C39 121.8(13) . . ?
C29 C30 C39 118.1(13) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C32 113.7(17) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C32 126.0(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A C32A 116.7(7) . . ?
C29A C28A C32A 123.3(7) . . ?
C28A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C26A C23 119.0(9) . . ?
C31A C26A C23 120.9(9) . . ?
C31A C26A C27A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A C39A 120.4(6) . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A C39A 119.3(6) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C37 C32 C28 132.9(15) . . ?
C37 C32 C33 120.0 . . ?
C33 C32 C28 107.0(15) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 C38 119(2) . . ?
C34 C35 C38 121(2) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33A C32A C28A 122.1(6) . . ?
C33A C32A C37A 120.0 . . ?
C37A C32A C28A 117.7(6) . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C38A 117.6(8) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A C38A 122.4(8) . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C32A C37A H37A 120.0 . . ?
C36A C37A C32A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
O3 C38 C35 108(3) . . ?
O4 C38 O3 116(5) . . ?
O4 C38 C35 123(4) . . ?
O3A C38A Ni1A 58.4(9) . 1_565 ?
O3A C38A O4A 114.8(15) . . ?
O3A C38A C35A 122.2(12) . . ?
O4A C38A Ni1A 59.5(10) . 1_565 ?
O4A C38A C35A 120.9(16) . . ?
C35A C38A Ni1A 177.0(18) . 1_565 ?
C30A C39A C40A 116.0(10) . . ?
C44A C39A C30A 121.7(10) . . ?
C44A C39A C40A 121.8(10) . . ?
C39A C40A H40A 122.0 . . ?
C41A C40A C39A 115.9(11) . . ?
C41A C40A H40A 122.0 . . ?
C40A C41A H41A 120.5 . . ?
C40A C41A C42A 118.9(11) . . ?
C42A C41A H41A 120.5 . . ?
C43A C42A C41A 120.1(10) . . ?
C43A C42A C45A 123.1(11) . . ?
C45A C42A C41A 116.2(10) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A C42A 120.5(10) . . ?
C44A C43A H43A 119.8 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C39 C44 H44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C42 C45 125.9(15) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C45 112.9(16) . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C44 C39 C30 118.9(14) . . ?
C40 C39 C30 121.1(14) . . ?
C40 C39 C44 120.0 . . ?
C39A C44A C43A 121.6(10) . . ?
C39A C44A H44A 119.2 . . ?
C43A C44A H44A 119.2 . . ?
O5 C45 C42 128(3) . . ?
O6 C45 O5 104(4) . . ?
O6 C45 C42 111(2) . . ?
O5A C45A C42A 111.0(11) . . ?
O6A C45A O5A 130.1(13) . . ?
O6A C45A C42A 118.7(10) . . ?

_platon_squeeze_details          ?
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 0.319 0.459 0.200 112 29 ' '
2 0.819 0.959 0.200 112 29 ' '
3 0.181 0.959 0.299 111 29 ' '
4 0.681 0.459 0.299 111 29 ' '
5 0.319 0.541 0.700 112 30 ' '
6 0.819 0.041 0.700 112 30 ' '
7 0.181 0.041 0.799 112 30 ' '
8 0.681 0.541 0.799 112 30 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method 'mounted in oil on a mitiGen loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_ack017c_0m
_database_code_depnum_ccdc_archive 'CCDC 1852472'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
senshard@tcd.ie
pwix@tcd.ie
kathalia@tcd.ie
schmittw@tcd.ie
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H28 Cd N6 O6, C3 H7 N O'
_chemical_formula_sum            'C48 H35 Cd N7 O7'
_chemical_formula_weight         934.23
_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 0.0033 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'
Cd Cd -0.8075 1.2024 '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'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.281(3)
_cell_length_b                   17.516(3)
_cell_length_c                   30.291(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.546(3)
_cell_angle_gamma                90
_cell_volume                     8492(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.395
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0903 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.6710. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            73384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.426
_diffrn_reflns_theta_min         1.163
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'DUO Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10040
_reflns_number_total             15578
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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, 2015)'
_refine_diff_density_max         2.873
_refine_diff_density_min         -2.420
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         15578
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.1267
_refine_ls_restrained_S_all      1.167
_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)+(0.0001P)²+193.1297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O14(0.5) O14A(0.5) H94A(0.5) H94B(0.5) H94C(0.5) H94(0.5)
 H96A(0.5) H96B(0.5) H96C(0.5) H96(0.5) O15(0.5) N15(0.5) C1A(0.5) H1A(0.5)
 C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5) C1C(0.5) H1CA(0.5) H1CB(0.5) H1CC(0.5)
 O13(0.25) C1D(0.25) H1D(0.25) N13(0.25) C1E(0.25) H1EA(0.25) H1EB(0.25)
 H1EC(0.25) C1F(0.25) H1FA(0.25) H1FB(0.25) H1FC(0.25) O16(0.25) C1G(0.25)
 H1G(0.25) N16(0.25) C1H(0.25) H1HA(0.25) H1HB(0.25) H1HC(0.25) C1I(0.25)
 H1IA(0.25) H1IB(0.25) H1IC(0.25)
 Fixed Uiso: H6(0.087) H1(0.055) H2(0.081) H3(0.059) H4(0.05) H10(0.09)
 H11(0.094) H12(0.068) H13(0.059) H15(0.121) H16(0.122) H17(0.137) H18(0.098)
 H21(0.05) H22(0.051) H24(0.056) H25(0.056) H27(0.055) H29(0.049) H31(0.05)
 H33(0.05) H34(0.055) H36(0.06) H37(0.053) H40(0.048) H41(0.048) H43(0.052)
 H44(0.051) H9(0.085) H46(0.055) H47(0.057) H48(0.06) H49(0.057) H55(0.056)
 H56(0.067) H57(0.064) H58(0.057) H60(0.074) H61(0.062) H62(0.076) H63(0.054)
 H66(0.055) H67(0.055) H69(0.051) H70(0.055) H72(0.057) H74(0.06) H76(0.052)
 H78(0.049) H79(0.051) H81(0.093) H82(0.102) H85(0.058) H86(0.06) H88(0.059)
 H89(0.061) H94A(0.13) H94B(0.13) H94C(0.13) H94(0.13) H95A(0.099) H95B(0.099)
 H95C(0.099) H96A(0.131) H96B(0.131) H96C(0.131) H96(0.131) H1A(0.08)
 H1BA(0.139) H1BB(0.139) H1BC(0.139) H1CA(0.148) H1CB(0.148) H1CC(0.148)
 H1D(0.065) H1EA(0.093) H1EB(0.093) H1EC(0.093) H1FA(0.091) H1FB(0.091)
 H1FC(0.091) H1G(0.071) H1HA(0.086) H1HB(0.086) H1HC(0.086) H1IA(0.105)
 H1IB(0.105) H1IC(0.105) H25A(0.055) H24A(0.054) H22A(0.052) H21A(0.05)
 Fixed X: H6(0.099156) H1(-0.091814) H2(-0.214474) H3(-0.207089) H4(-0.077621)
 H10(0.376442) H11(0.481787) H12(0.441661) H13(0.305178) H15(0.330396)
 H16(0.223329) H17(0.085409) H18(0.055815) H21(0.19501) H22(0.194455)
 H24(0.103977) H25(0.096323) H27(0.116074) H29(0.106514) H31(0.115187)
 H33(0.045685) H34(0.057113) H36(0.193035) H37(0.183164) H40(0.173007)
 H41(0.182581) H43(0.05464) H44(0.050741) H9(0.63567) H46(0.451952)
 H47(0.309394) H48(0.256779) H49(0.349548) H55(0.792643) H56(0.92836)
 H57(0.949763) H58(0.840437) H60(0.613868) H61(0.473415) H62(0.369352)
 H63(0.405285) H66(0.564413) H67(0.554517) H69(0.728998) H70(0.73731)
 H72(0.632178) H74(0.622417) H76(0.636103) H78(0.703348) H79(0.712176)
 H81(0.573308) H82(0.558362) H85(0.680046) H86(0.67412) H88(0.566481)
 H89(0.572611) H94A(0.075513) H94B(0.106021) H94C(0.025956) H94(0.081429)
 H95A(0.061679) H95B(0.134154) H95C(0.156185) H96A(0.251764) H96B(0.189176)
 H96C(0.198408) H96(0.230334) H1A(-0.087445) H1BA(0.122525) H1BB(0.104206)
 H1BC(0.115902) H1CA(-0.070133) H1CB(-0.091064) H1CC(-0.011364) H1D(0.249671)
 H1EA(0.412705) H1EB(0.443905) H1EC(0.484495) H1FA(0.353418) H1FB(0.407865)
 H1FC(0.448432) H1G(0.463473) H1HA(0.258502) H1HB(0.267149) H1HC(0.216926)
 H1IA(0.388399) H1IB(0.325305) H1IC(0.289893) H25A(0.057739) H24A(0.052668)
 H22A(0.148577) H21A(0.159433)
 Fixed Y: H6(0.796686) H1(0.372622) H2(0.398009) H3(0.422263) H4(0.421764)
 H10(0.37166) H11(0.336864) H12(0.304843) H13(0.302363) H15(0.481729)
 H16(0.492854) H17(0.471282) H18(0.428838) H21(0.652204) H22(0.762055)
 H24(0.648664) H25(0.533734) H27(0.862464) H29(0.979133) H31(0.748456)
 H33(0.765361) H34(0.759798) H36(0.954024) H37(0.959449) H40(1.065847)
 H41(1.180645) H43(1.082672) H44(0.96898) H9(0.6803) H46(0.128644)
 H47(0.118388) H48(0.114345) H49(0.118576) H55(0.138081) H56(0.173747)
 H57(0.201093) H58(0.19141) H60(0.068212) H61(0.048673) H62(0.054773)
 H63(0.081275) H66(0.424338) H67(0.53651) H69(0.456137) H70(0.343702)
 H72(0.65108) H74(0.754891) H76(0.524763) H78(0.762059) H79(0.8805)
 H81(0.969059) H82(0.846938) H85(0.736306) H86(0.733075) H88(0.523654)
 H89(0.528755) H94A(0.922174) H94B(0.983923) H94C(0.932053) H94(0.992606)
 H95A(0.789431) H95B(0.771022) H95C(0.780444) H96A(0.885221) H96B(0.885904)
 H96C(0.960187) H96(0.958378) H1A(0.639403) H1BA(0.653736) H1BB(0.706086)
 H1BC(0.615895) H1CA(0.681701) H1CB(0.597078) H1CC(0.611953) H1D(0.291618)
 H1EA(0.275381) H1EB(0.202567) H1EC(0.284581) H1FA(0.256496) H1FB(0.33048)
 H1FC(0.247262) H1G(0.277642) H1HA(0.21069) H1HB(0.301101) H1HC(0.267271)
 H1IA(0.246621) H1IB(0.179815) H1IC(0.262223) H25A(0.546312) H24A(0.656575)
 H22A(0.759028) H21A(0.643543)
 Fixed Z: H6(1.040244) H1(0.597337) H2(0.5472) H3(0.471004) H4(0.44987)
 H10(0.52828) H11(0.59099) H12(0.657635) H13(0.662471) H15(0.363467)
 H16(0.300417) H17(0.307153) H18(0.376303) H21(0.62294) H22(0.664445)
 H24(0.759271) H25(0.717088) H27(0.683069) H29(0.797274) H31(0.798166)
 H33(0.85647) H34(0.934274) H36(0.94712) H37(0.869505) H40(0.763419)
 H41(0.725235) H43(0.611914) H44(0.649621) H9(1.10001) H46(0.707908)
 H47(0.683425) H48(0.605904) H49(0.555996) H55(0.532751) H56(0.568874)
 H57(0.646815) H58(0.683949) H60(0.372342) H61(0.339034) H62(0.381809)
 H63(0.458635) H66(0.6684) H67(0.707724) H69(0.809441) H70(0.770894)
 H72(0.738879) H74(0.85734) H76(0.850615) H78(0.728025) H79(0.696827)
 H81(0.782791) H82(0.810259) H85(0.926978) H86(1.003327) H88(0.985557)
 H89(0.909365) H94A(0.492896) H94B(0.531343) H94C(0.533549) H94(0.535007)
 H95A(0.52898) H95B(0.570912) H95C(0.521835) H96A(0.578019) H96B(0.613059)
 H96C(0.583596) H96(0.584092) H1A(0.294184) H1BA(0.293688) H1BB(0.249682)
 H1BC(0.245077) H1CA(0.203895) H1CB(0.218404) H1CC(0.195526) H1D(0.407464)
 H1EA(0.349651) H1EB(0.380044) H1EC(0.393097) H1FA(0.470892) H1FB(0.464705)
 H1FC(0.464685) H1G(0.430635) H1HA(0.3695) H1HB(0.364255) H1HC(0.400597)
 H1IA(0.484385) H1IB(0.464489) H1IC(0.474058) H25A(0.715384) H24A(0.752094)
 H22A(0.658298) H21A(0.624177)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.11470(6) 0.36242(6) 0.60753(3) 0.0435(3) Uani 1 1 d . . . . .
O1 O 0.1092(17) 0.4566(16) 0.6500(8) 0.044(3) Uani 0.49(3) 1 d . U P A 1
O2 O 0.1517(16) 0.4990(15) 0.6129(9) 0.044(4) Uani 0.51(3) 1 d . U P A 2
O3 O 0.1492(6) 1.2741(5) 0.6631(3) 0.050(2) Uani 1 1 d . . . . .
O4 O 0.0883(6) 1.2229(5) 0.5993(3) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.1769(7) 0.8997(6) 1.0234(3) 0.056(3) Uani 1 1 d . . . . .
O6 O 0.0989(7) 0.7927(5) 1.0126(3) 0.058(3) Uani 1 1 d . . . . .
H6 H 0.099156 0.796686 1.040244 0.087 Uiso 1 1 calc GR . . . .
N1 N 0.2594(7) 0.3410(6) 0.6010(3) 0.044(3) Uani 1 1 d . . . . .
N2 N 0.1361(6) 0.3789(6) 0.5343(3) 0.034(2) Uani 1 1 d . . . . .
N3 N -0.0151(7) 0.3814(6) 0.5557(3) 0.040(3) Uani 1 1 d . . . . .
N4 N 0.2290(7) 0.3955(7) 0.4848(4) 0.051(3) Uani 1 1 d . . . . .
N5 N 0.0828(7) 0.4089(6) 0.4595(3) 0.039(3) Uani 1 1 d . . . . .
N6 N 0.2563(10) 0.4501(10) 0.4060(5) 0.089(5) Uani 1 1 d . . . . .
C1 C -0.0886(9) 0.3826(7) 0.5669(4) 0.046(3) Uani 1 1 d . . . . .
H1 H -0.091814 0.372622 0.597337 0.055 Uiso 1 1 calc R . . . .
C2 C -0.1624(9) 0.3976(10) 0.5373(5) 0.067(5) Uani 1 1 d . . . . .
H2 H -0.214474 0.398009 0.547200 0.081 Uiso 1 1 calc R . . . .
C3 C -0.1579(9) 0.4121(8) 0.4924(5) 0.049(4) Uani 1 1 d . . . . .
H3 H -0.207089 0.422263 0.471004 0.059 Uiso 1 1 calc R . . . .
C4 C -0.0823(8) 0.4113(7) 0.4801(4) 0.041(3) Uani 1 1 d . . . . .
H4 H -0.077621 0.421764 0.449870 0.050 Uiso 1 1 calc R . . . .
C5 C -0.0106(8) 0.3949(7) 0.5121(4) 0.036(3) Uani 1 1 d . . . . .
C6 C 0.0717(8) 0.3946(7) 0.5008(3) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.1599(10) 0.4100(8) 0.4532(4) 0.048(4) Uani 1 1 d . . . . .
C8 C 0.2108(9) 0.3787(7) 0.5250(4) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.2824(8) 0.3584(8) 0.5621(4) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.3622(9) 0.3583(11) 0.5563(6) 0.075(5) Uani 1 1 d . . . . .
H10 H 0.376442 0.371660 0.528280 0.090 Uiso 1 1 calc R . . . .
C11 C 0.4245(9) 0.3374(11) 0.5935(6) 0.079(6) Uani 1 1 d . . . . .
H11 H 0.481787 0.336864 0.590990 0.094 Uiso 1 1 calc R . . . .
C12 C 0.4008(10) 0.3184(8) 0.6323(5) 0.056(4) Uani 1 1 d . U . . .
H12 H 0.441661 0.304843 0.657635 0.068 Uiso 1 1 calc R . . . .
C13 C 0.3206(9) 0.3186(8) 0.6352(4) 0.049(4) Uani 1 1 d . . . . .
H13 H 0.305178 0.302363 0.662471 0.059 Uiso 1 1 calc R . . . .
C14 C 0.1765(10) 0.4324(11) 0.4083(5) 0.065(5) Uani 1 1 d . . . . .
C15 C 0.2742(14) 0.4714(13) 0.3661(6) 0.101(7) Uani 1 1 d . . . . .
H15 H 0.330396 0.481729 0.363467 0.121 Uiso 1 1 calc R . . . .
C16 C 0.2103(14) 0.4784(14) 0.3286(6) 0.101(7) Uani 1 1 d . . . . .
H16 H 0.223329 0.492854 0.300417 0.122 Uiso 1 1 calc R . . . .
C17 C 0.1292(14) 0.4644(16) 0.3323(6) 0.114(9) Uani 1 1 d . . . . .
H17 H 0.085409 0.471282 0.307153 0.137 Uiso 1 1 calc R . . . .
C18 C 0.1115(11) 0.4400(12) 0.3730(5) 0.081(6) Uani 1 1 d . . . . .
H18 H 0.055815 0.428838 0.376303 0.098 Uiso 1 1 calc R . . . .
C19 C 0.142(2) 0.512(2) 0.6380(12) 0.041(3) Uani 0.49(3) 1 d . U P A 1
C20 C 0.139(2) 0.586(2) 0.6637(13) 0.042(3) Uani 0.49(3) 1 d . U P A 1
C21 C 0.171(2) 0.652(2) 0.6492(11) 0.041(3) Uani 0.49(3) 1 d . U P A 1
H21 H 0.195010 0.652204 0.622940 0.050 Uiso 0.49(3) 1 calc R . P A 1
C22 C 0.168(2) 0.718(2) 0.6730(11) 0.042(4) Uani 0.49(3) 1 d . U P A 1
H22 H 0.194455 0.762055 0.664445 0.051 Uiso 0.49(3) 1 calc R . P A 1
C23 C 0.125(5) 0.722(3) 0.711(3) 0.043(4) Uani 0.49(3) 1 d D U P A 1
C24 C 0.113(2) 0.650(2) 0.7291(12) 0.047(4) Uani 0.49(3) 1 d . U P A 1
H24 H 0.103977 0.648664 0.759271 0.056 Uiso 0.49(3) 1 calc R . P A 1
C25 C 0.113(2) 0.581(2) 0.7056(12) 0.046(4) Uani 0.49(3) 1 d . U P A 1
H25 H 0.096323 0.533734 0.717088 0.056 Uiso 0.49(3) 1 calc R . P A 1
C26 C 0.1158(9) 0.7937(7) 0.7364(4) 0.044(3) Uani 1 1 d D . . . .
C27 C 0.1143(9) 0.8626(8) 0.7142(4) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.116074 0.862464 0.683069 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1102(8) 0.9322(8) 0.7357(4) 0.045(3) Uani 1 1 d . . . . .
C29 C 0.1092(8) 0.9322(7) 0.7819(4) 0.041(3) Uani 1 1 d . . . . .
H29 H 0.106514 0.979133 0.797274 0.049 Uiso 1 1 calc R . . . .
C30 C 0.1120(8) 0.8635(8) 0.8054(4) 0.038(3) Uani 1 1 d . . . . .
C31 C 0.1144(8) 0.7953(8) 0.7823(4) 0.041(3) Uani 1 1 d . . . . .
H31 H 0.115187 0.748456 0.798166 0.050 Uiso 1 1 calc R . . . .
C32 C 0.1144(8) 0.8628(8) 0.8546(4) 0.039(3) Uani 1 1 d . . . . .
C33 C 0.0764(8) 0.8036(8) 0.8747(4) 0.042(3) Uani 1 1 d . . . . .
H33 H 0.045685 0.765361 0.856470 0.050 Uiso 1 1 calc R . . . .
C34 C 0.0831(9) 0.8003(8) 0.9211(4) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.057113 0.759798 0.934274 0.055 Uiso 1 1 calc R . . . .
C35 C 0.1279(8) 0.8564(8) 0.9484(4) 0.042(3) Uani 1 1 d . . . . .
C36 C 0.1637(9) 0.9151(8) 0.9288(4) 0.050(4) Uani 1 1 d . . . . .
H36 H 0.193035 0.954024 0.947120 0.060 Uiso 1 1 calc R . . . .
C37 C 0.1575(9) 0.9185(8) 0.8824(4) 0.044(3) Uani 1 1 d . . . . .
H37 H 0.183164 0.959449 0.869505 0.053 Uiso 1 1 calc R . . . .
C38 C 0.1377(9) 0.8528(9) 0.9986(4) 0.049(3) Uani 1 1 d . . . . .
C39 C 0.1115(8) 1.0059(8) 0.7111(4) 0.040(3) Uani 1 1 d . . . . .
C40 C 0.1495(8) 1.0690(8) 0.7324(4) 0.040(3) Uani 1 1 d . . . . .
H40 H 0.173007 1.065847 0.763419 0.048 Uiso 1 1 calc R . . . .
C41 C 0.1549(7) 1.1380(8) 0.7098(4) 0.040(3) Uani 1 1 d . . . . .
H41 H 0.182581 1.180645 0.725235 0.048 Uiso 1 1 calc R . . . .
C42 C 0.1189(7) 1.1436(8) 0.6642(4) 0.037(3) Uani 1 1 d . . . . .
C43 C 0.0797(8) 1.0796(8) 0.6427(4) 0.044(3) Uani 1 1 d . . . . .
H43 H 0.054640 1.082672 0.611914 0.052 Uiso 1 1 calc R . . . .
C44 C 0.0767(8) 1.0122(7) 0.6652(4) 0.042(3) Uani 1 1 d . . . . .
H44 H 0.050741 0.968980 0.649621 0.051 Uiso 1 1 calc R . . . .
C45 C 0.1196(8) 1.2163(8) 0.6409(4) 0.039(3) Uani 1 1 d . . . . .
Cd2 Cd 0.63535(6) 0.14548(6) 0.67097(3) 0.0397(3) Uani 1 1 d . . . . .
O7 O 0.6845(6) 0.2414(5) 0.7169(3) 0.049(2) Uani 1 1 d . . . . .
O8 O 0.6078(5) 0.2879(5) 0.6542(3) 0.043(2) Uani 1 1 d . . . . .
O9 O 0.6415(6) 0.6852(6) 1.0732(3) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.635670 0.680300 1.100010 0.085 Uiso 1 1 calc GR . . . .
O10 O 0.5771(7) 0.5726(6) 1.0656(3) 0.058(3) Uani 1 1 d . . . . .
O11 O 0.6120(6) 1.0694(5) 0.7312(3) 0.046(2) Uani 1 1 d . . . . .
O12 O 0.6889(5) 1.0218(5) 0.6843(3) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.7533(6) 0.1626(7) 0.6331(3) 0.042(3) Uani 1 1 d . . . . .
N8 N 0.5971(6) 0.1307(6) 0.5940(3) 0.039(3) Uani 1 1 d . . . . .
N9 N 0.4856(7) 0.1300(7) 0.6484(3) 0.044(3) Uani 1 1 d . . . . .
N10 N 0.6351(7) 0.1173(7) 0.5233(3) 0.044(3) Uani 1 1 d . . . . .
N11 N 0.4917(7) 0.1097(7) 0.5306(3) 0.049(3) Uani 1 1 d . . . . .
N12 N 0.5922(8) 0.0854(8) 0.4352(4) 0.062(4) Uani 1 1 d . . . . .
C46 C 0.4309(8) 0.1267(8) 0.6765(4) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.451952 0.128644 0.707908 0.055 Uiso 1 1 calc R . . . .
C47 C 0.3460(8) 0.1206(8) 0.6624(4) 0.048(4) Uani 1 1 d . . . . .
H47 H 0.309394 0.118388 0.683425 0.057 Uiso 1 1 calc R . . . .
C48 C 0.3152(8) 0.1177(9) 0.6168(4) 0.050(4) Uani 1 1 d . . . . .
H48 H 0.256779 0.114345 0.605904 0.060 Uiso 1 1 calc R . . . .
C49 C 0.3697(8) 0.1199(8) 0.5875(4) 0.047(3) Uani 1 1 d . . . . .
H49 H 0.349548 0.118576 0.555996 0.057 Uiso 1 1 calc R . . . .
C50 C 0.4541(8) 0.1239(8) 0.6040(4) 0.044(3) Uani 1 1 d . . . . .
C51 C 0.5172(8) 0.1216(8) 0.5749(4) 0.042(3) Uani 1 1 d . . . . .
C52 C 0.6520(8) 0.1302(9) 0.5680(4) 0.045(3) Uani 1 1 d . . . . .
C53 C 0.5543(8) 0.1069(8) 0.5079(4) 0.043(3) Uani 1 1 d . . . . .
C54 C 0.7406(8) 0.1466(7) 0.5887(4) 0.040(3) Uani 1 1 d . . . . .
C55 C 0.8037(8) 0.1498(8) 0.5639(4) 0.047(3) Uani 1 1 d . . . . .
H55 H 0.792643 0.138081 0.532751 0.056 Uiso 1 1 calc R . . . .
C56 C 0.8837(9) 0.1706(9) 0.5851(5) 0.056(4) Uani 1 1 d . . . . .
H56 H 0.928360 0.173747 0.568874 0.067 Uiso 1 1 calc R . . . .
C57 C 0.8962(9) 0.1866(9) 0.6310(5) 0.053(4) Uani 1 1 d . . . . .
H57 H 0.949763 0.201093 0.646815 0.064 Uiso 1 1 calc R . . . .
C58 C 0.8305(8) 0.1812(8) 0.6526(4) 0.048(3) Uani 1 1 d . . . . .
H58 H 0.840437 0.191410 0.683949 0.057 Uiso 1 1 calc R . . . .
C59 C 0.5293(9) 0.0897(9) 0.4583(4) 0.049(4) Uani 1 1 d . . . . .
C60 C 0.5715(10) 0.0706(10) 0.3901(5) 0.062(4) Uani 1 1 d . . . . .
H60 H 0.613868 0.068212 0.372342 0.074 Uiso 1 1 calc R . . . .
C61 C 0.4876(9) 0.0592(9) 0.3703(4) 0.052(4) Uani 1 1 d . . . . .
H61 H 0.473415 0.048673 0.339034 0.062 Uiso 1 1 calc R . . . .
C62 C 0.4260(10) 0.0629(10) 0.3954(4) 0.064(5) Uani 1 1 d . . . . .
H62 H 0.369352 0.054773 0.381809 0.076 Uiso 1 1 calc R . . . .
C63 C 0.4469(8) 0.0784(8) 0.4404(4) 0.045(3) Uani 1 1 d . . . . .
H63 H 0.405285 0.081275 0.458635 0.054 Uiso 1 1 calc R . . . .
C64 C 0.6487(8) 0.2974(7) 0.6945(4) 0.038(3) Uani 1 1 d . . . . .
C65 C 0.6488(8) 0.3708(8) 0.7165(4) 0.044(3) Uani 1 1 d . . . . .
C66 C 0.5967(9) 0.4302(8) 0.6977(4) 0.046(3) Uani 1 1 d . . . . .
H66 H 0.564413 0.424338 0.668400 0.055 Uiso 1 1 calc R . . . .
C67 C 0.5912(9) 0.4973(8) 0.7210(4) 0.046(3) Uani 1 1 d . . . . .
H67 H 0.554517 0.536510 0.707724 0.055 Uiso 1 1 calc R . . . .
C68 C 0.6396(9) 0.5081(8) 0.7642(4) 0.049(4) Uani 1 1 d . . . . .
C69 C 0.6939(9) 0.4495(7) 0.7810(4) 0.042(3) Uani 1 1 d . . . . .
H69 H 0.728998 0.456137 0.809441 0.051 Uiso 1 1 calc R . . . .
C70 C 0.6992(9) 0.3823(8) 0.7581(4) 0.046(3) Uani 1 1 d . . . . .
H70 H 0.737310 0.343702 0.770894 0.055 Uiso 1 1 calc R . . . .
C71 C 0.6337(9) 0.5776(7) 0.7900(4) 0.041(3) Uani 1 1 d . . . . .
C72 C 0.6310(9) 0.6483(8) 0.7701(4) 0.048(3) Uani 1 1 d . . . . .
H72 H 0.632178 0.651080 0.738879 0.057 Uiso 1 1 calc R . . . .
C73 C 0.6265(10) 0.7163(8) 0.7938(4) 0.049(4) Uani 1 1 d . . . . .
C74 C 0.6251(10) 0.7099(7) 0.8402(4) 0.050(4) Uani 1 1 d . . . . .
H74 H 0.622417 0.754891 0.857340 0.060 Uiso 1 1 calc R . . . .
C75 C 0.6277(9) 0.6384(8) 0.8615(4) 0.046(3) Uani 1 1 d . . . . .
C76 C 0.6329(8) 0.5733(8) 0.8364(4) 0.043(3) Uani 1 1 d . . . . .
H76 H 0.636103 0.524763 0.850615 0.052 Uiso 1 1 calc R . . . .
C77 C 0.6314(10) 0.7905(8) 0.7737(4) 0.051(4) Uani 1 1 d . . . . .
C78 C 0.6761(8) 0.8039(8) 0.7392(4) 0.041(3) Uani 1 1 d . . . . .
H78 H 0.703348 0.762059 0.728025 0.049 Uiso 1 1 calc R . . . .
C79 C 0.6825(8) 0.8745(8) 0.7209(4) 0.043(3) Uani 1 1 d . . . . .
H79 H 0.712176 0.880500 0.696827 0.051 Uiso 1 1 calc R . . . .
C80 C 0.6456(8) 0.9380(8) 0.7373(4) 0.042(3) Uani 1 1 d . . . . .
C81 C 0.5995(13) 0.9270(9) 0.7712(5) 0.078(6) Uani 1 1 d . . . . .
H81 H 0.573308 0.969059 0.782791 0.093 Uiso 1 1 calc R . . . .
C82 C 0.5919(14) 0.8539(9) 0.7880(5) 0.085(6) Uani 1 1 d . . . . .
H82 H 0.558362 0.846938 0.810259 0.102 Uiso 1 1 calc R . . . .
C83 C 0.6506(8) 1.0124(8) 0.7167(4) 0.042(3) Uani 1 1 d . . . . .
C84 C 0.6268(9) 0.6339(7) 0.9102(4) 0.045(3) Uani 1 1 d . . . . .
C85 C 0.6565(9) 0.6930(8) 0.9388(4) 0.048(4) Uani 1 1 d . . . . .
H85 H 0.680046 0.736306 0.926978 0.058 Uiso 1 1 calc R . . . .
C86 C 0.6533(9) 0.6916(9) 0.9844(4) 0.050(4) Uani 1 1 d . . . . .
H86 H 0.674120 0.733075 1.003327 0.060 Uiso 1 1 calc R . . . .
C87 C 0.6187(9) 0.6276(7) 1.0016(4) 0.042(3) Uani 1 1 d . . . . .
C88 C 0.5893(10) 0.5673(8) 0.9737(4) 0.049(4) Uani 1 1 d . . . . .
H88 H 0.566481 0.523654 0.985557 0.059 Uiso 1 1 calc R . . . .
C89 C 0.5931(9) 0.5704(8) 0.9283(4) 0.050(4) Uani 1 1 d . . . . .
H89 H 0.572611 0.528755 0.909365 0.061 Uiso 1 1 calc R U . . .
C90 C 0.6091(9) 0.6248(8) 1.0496(4) 0.047(3) Uani 1 1 d . . . . .
O14 O 0.2466(16) 0.8525(15) 0.6095(8) 0.083(7) Uani 0.5 1 d . . P B 2
O14A O 0.0288(18) 0.9169(17) 0.4909(11) 0.104(10) Uani 0.5 1 d . . P C 1
N14 N 0.1333(9) 0.8776(9) 0.5500(5) 0.074(4) Uani 1 1 d . . . . .
C94 C 0.0812(12) 0.9332(11) 0.5250(8) 0.087(6) Uani 1 1 d . . . . .
H94A H 0.075513 0.922174 0.492896 0.130 Uiso 0.5 1 calc GR . P C 2
H94B H 0.106021 0.983923 0.531343 0.130 Uiso 0.5 1 calc GR . P C 2
H94C H 0.025956 0.932053 0.533549 0.130 Uiso 0.5 1 calc GR . P C 2
H94 H 0.081429 0.992606 0.535007 0.130 Uiso 0.5 1 d R . P C 1
C95 C 0.1203(10) 0.7986(10) 0.5424(6) 0.066(5) Uani 1 1 d . . . . .
H95A H 0.061679 0.789431 0.528980 0.099 Uiso 1 1 calc GR . . . .
H95B H 0.134154 0.771022 0.570912 0.099 Uiso 1 1 calc GR . . . .
H95C H 0.156185 0.780444 0.521835 0.099 Uiso 1 1 calc GR . . . .
C96 C 0.1981(13) 0.9042(12) 0.5837(7) 0.087(6) Uani 1 1 d . . . . .
H96A H 0.251764 0.885221 0.578019 0.131 Uiso 0.5 1 calc GR . P B 1
H96B H 0.189176 0.885904 0.613059 0.131 Uiso 0.5 1 calc GR . P B 1
H96C H 0.198408 0.960187 0.583596 0.131 Uiso 0.5 1 calc GR . P B 1
H96 H 0.230334 0.958378 0.584092 0.131 Uiso 0.5 1 d R . P B 2
O15 O 0.0093(12) 0.6567(12) 0.3358(4) 0.070(6) Uani 0.5 1 d D . P D -1
N15 N 0.0050(13) 0.6453(9) 0.2598(4) 0.055(9) Uani 0.5 1 d DG . P D -1
C1A C -0.0288(9) 0.6468(12) 0.2977(4) 0.067(10) Uani 0.5 1 d DG . P D -1
H1A H -0.087445 0.639403 0.294184 0.080 Uiso 0.5 1 calc R . P D -1
C1B C 0.0942(15) 0.656(2) 0.2623(8) 0.092(14) Uani 0.5 1 d DG . P D -1
H1BA H 0.122525 0.653736 0.293688 0.139 Uiso 0.5 1 calc GR . P D -1
H1BB H 0.104206 0.706086 0.249682 0.139 Uiso 0.5 1 calc GR . P D -1
H1BC H 0.115902 0.615895 0.245077 0.139 Uiso 0.5 1 calc GR . P D -1
C1C C -0.0460(19) 0.6330(18) 0.2158(4) 0.098(16) Uani 0.5 1 d DG . P D -1
H1CA H -0.070133 0.681701 0.203895 0.148 Uiso 0.5 1 calc GR . P D -1
H1CB H -0.091064 0.597078 0.218404 0.148 Uiso 0.5 1 calc GR . P D -1
H1CC H -0.011364 0.611953 0.195526 0.148 Uiso 0.5 1 calc GR . P D -1
O13 O 0.2602(18) 0.279(2) 0.3480(9) 0.050(7) Uani 0.25 1 d . U P E -2
C1D C 0.2882(16) 0.2819(18) 0.3881(8) 0.054(6) Uani 0.25 1 d G U P E -2
H1D H 0.249671 0.291618 0.407464 0.065 Uiso 0.25 1 calc R . P E -2
N13 N 0.3699(17) 0.2725(16) 0.4076(8) 0.054(6) Uani 0.25 1 d G U P E -2
C1E C 0.4329(17) 0.258(3) 0.3804(12) 0.062(8) Uani 0.25 1 d G U P E -2
H1EA H 0.412705 0.275381 0.349651 0.093 Uiso 0.25 1 calc GR . P E -2
H1EB H 0.443905 0.202567 0.380044 0.093 Uiso 0.25 1 calc GR . P E -2
H1EC H 0.484495 0.284581 0.393097 0.093 Uiso 0.25 1 calc GR . P E -2
C1F C 0.397(3) 0.277(3) 0.4559(9) 0.061(7) Uani 0.25 1 d G U P E -2
H1FA H 0.353418 0.256496 0.470892 0.091 Uiso 0.25 1 calc GR . P E -2
H1FB H 0.407865 0.330480 0.464705 0.091 Uiso 0.25 1 calc GR . P E -2
H1FC H 0.448432 0.247262 0.464685 0.091 Uiso 0.25 1 calc GR . P E -2
O16 O 0.426(2) 0.300(2) 0.3706(12) 0.068(8) Uani 0.25 1 d . U P F -1
C1G C 0.4154(17) 0.2793(19) 0.4076(11) 0.059(6) Uani 0.25 1 d G U P F -1
H1G H 0.463473 0.277642 0.430635 0.071 Uiso 0.25 1 calc R . P F -1
N16 N 0.3413(18) 0.2586(16) 0.4189(9) 0.057(6) Uani 0.25 1 d G U P F -1
C1H C 0.2647(17) 0.259(3) 0.3856(13) 0.058(7) Uani 0.25 1 d G U P F -1
H1HA H 0.258502 0.210690 0.369500 0.086 Uiso 0.25 1 calc GR . P F -1
H1HB H 0.267149 0.301101 0.364255 0.086 Uiso 0.25 1 calc GR . P F -1
H1HC H 0.216926 0.267271 0.400597 0.086 Uiso 0.25 1 calc GR . P F -1
C1I C 0.336(3) 0.235(3) 0.4641(11) 0.070(9) Uani 0.25 1 d G U P F -1
H1IA H 0.388399 0.246621 0.484385 0.105 Uiso 0.25 1 calc GR . P F -1
H1IB H 0.325305 0.179815 0.464489 0.105 Uiso 0.25 1 calc GR . P F -1
H1IC H 0.289893 0.262223 0.474058 0.105 Uiso 0.25 1 calc GR . P F -1
O1A O 0.0777(16) 0.4473(13) 0.6577(7) 0.042(4) Uani 0.51(3) 1 d . U P A 2
C19A C 0.112(2) 0.506(2) 0.6450(10) 0.040(3) Uani 0.51(3) 1 d . U P A 2
O2A O 0.1805(17) 0.5109(16) 0.6053(8) 0.045(5) Uani 0.49(3) 1 d . U P A 1
C20A C 0.115(2) 0.581(2) 0.6678(12) 0.042(3) Uani 0.51(3) 1 d . U P A 2
C25A C 0.082(2) 0.590(2) 0.7043(11) 0.046(4) Uani 0.51(3) 1 d . U P A 2
H25A H 0.057739 0.546312 0.715384 0.055 Uiso 0.51(3) 1 calc R . P A 2
C24A C 0.079(2) 0.6547(19) 0.7267(10) 0.045(4) Uani 0.51(3) 1 d . U P A 2
H24A H 0.052668 0.656575 0.752094 0.054 Uiso 0.51(3) 1 calc R . P A 2
C23A C 0.115(4) 0.719(2) 0.713(2) 0.044(4) Uani 0.51(3) 1 d D U P A 2
C22A C 0.136(2) 0.714(2) 0.6729(11) 0.043(4) Uani 0.51(3) 1 d . U P A 2
H22A H 0.148577 0.759028 0.658298 0.052 Uiso 0.51(3) 1 calc R . P A 2
C21A C 0.139(2) 0.645(2) 0.6516(10) 0.042(4) Uani 0.51(3) 1 d . U P A 2
H21A H 0.159433 0.643543 0.624177 0.050 Uiso 0.51(3) 1 calc R . 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
Cd1 O1 2.10(3) . ?
Cd1 O2 2.46(3) . ?
Cd1 O3 2.279(9) 1_545 ?
Cd1 O4 2.487(10) 1_545 ?
Cd1 N1 2.430(11) . ?
Cd1 N2 2.326(9) . ?
Cd1 N3 2.415(10) . ?
Cd1 C45 2.748(13) 1_545 ?
Cd1 O1A 2.28(2) . ?
O1 C19 1.19(4) . ?
O2 C19A 1.27(4) . ?
O3 C45 1.260(16) . ?
O4 C45 1.277(14) . ?
O5 C38 1.213(16) . ?
O6 H6 0.8400 . ?
O6 C38 1.336(17) . ?
N1 C9 1.335(16) . ?
N1 C13 1.356(15) . ?
N2 C6 1.347(14) . ?
N2 C8 1.296(16) . ?
N3 C1 1.301(17) . ?
N3 C5 1.356(14) . ?
N4 C7 1.361(17) . ?
N4 C8 1.339(16) . ?
N5 C6 1.320(14) . ?
N5 C7 1.304(17) . ?
N6 C14 1.35(2) . ?
N6 C15 1.35(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.40(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(16) . ?
C5 C6 1.442(18) . ?
C7 C14 1.488(18) . ?
C8 C9 1.506(16) . ?
C9 C10 1.341(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.42(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.34(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.33(2) . ?
C13 H13 0.9500 . ?
C14 C18 1.37(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.40(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.52(5) . ?
C19 O2A 1.27(4) . ?
C20 C21 1.37(5) . ?
C20 C25 1.42(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.36(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.44(6) . ?
C23 C24 1.40(7) . ?
C23 C26 1.496(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.42(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(18) . ?
C26 C31 1.394(16) . ?
C26 C23A 1.496(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(18) . ?
C28 C29 1.403(17) . ?
C28 C39 1.494(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(17) . ?
C30 C31 1.390(17) . ?
C30 C32 1.484(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(18) . ?
C32 C37 1.390(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.401(18) . ?
C35 C36 1.370(19) . ?
C35 C38 1.502(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(16) . ?
C37 H37 0.9500 . ?
C39 C40 1.369(18) . ?
C39 C44 1.405(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.399(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.402(15) . ?
C42 C43 1.391(18) . ?
C42 C45 1.456(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(18) . ?
C44 H44 0.9500 . ?
Cd2 O7 2.234(9) . ?
Cd2 O8 2.569(10) . ?
Cd2 O11 2.346(8) 1_545 ?
Cd2 O12 2.343(9) 1_545 ?
Cd2 N7 2.428(10) . ?
Cd2 N8 2.316(9) . ?
Cd2 N9 2.423(11) . ?
Cd2 C64 2.752(12) . ?
Cd2 C83 2.699(14) 1_545 ?
O7 C64 1.271(15) . ?
O8 C64 1.288(14) . ?
O9 H9 0.8400 . ?
O9 C90 1.331(16) . ?
O10 C90 1.197(16) . ?
O11 C83 1.298(15) . ?
O12 C83 1.266(15) . ?
N7 C54 1.353(14) . ?
N7 C58 1.329(16) . ?
N8 C51 1.332(15) . ?
N8 C52 1.294(15) . ?
N9 C46 1.343(15) . ?
N9 C50 1.352(15) . ?
N10 C52 1.350(14) . ?
N10 C53 1.326(15) . ?
N11 C51 1.346(15) . ?
N11 C53 1.331(16) . ?
N12 C59 1.343(17) . ?
N12 C60 1.372(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(18) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.365(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(18) . ?
C50 C51 1.472(17) . ?
C52 C54 1.491(17) . ?
C53 C59 1.512(16) . ?
C54 C55 1.381(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(18) . ?
C56 H56 0.9500 . ?
C56 C57 1.397(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.355(19) . ?
C58 H58 0.9500 . ?
C59 C63 1.367(18) . ?
C60 H60 0.9500 . ?
C60 C61 1.40(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.37(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.371(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.449(18) . ?
C65 C66 1.396(18) . ?
C65 C70 1.388(17) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(18) . ?
C67 H67 0.9500 . ?
C67 C68 1.413(17) . ?
C68 C69 1.390(19) . ?
C68 C71 1.459(18) . ?
C69 H69 0.9500 . ?
C69 C70 1.376(17) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(18) . ?
C71 C76 1.408(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.400(18) . ?
C73 C74 1.413(17) . ?
C73 C77 1.444(19) . ?
C74 H74 0.9500 . ?
C74 C75 1.406(18) . ?
C75 C76 1.383(18) . ?
C75 C84 1.479(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.397(18) . ?
C77 C82 1.39(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.369(18) . ?
C79 H79 0.9500 . ?
C79 C80 1.398(18) . ?
C80 C81 1.392(19) . ?
C80 C83 1.454(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.39(2) . ?
C82 H82 0.9500 . ?
C84 C85 1.380(18) . ?
C84 C89 1.396(19) . ?
C85 H85 0.9500 . ?
C85 C86 1.390(17) . ?
C86 H86 0.9500 . ?
C86 C87 1.397(18) . ?
C87 C88 1.382(18) . ?
C87 C90 1.492(17) . ?
C88 H88 0.9500 . ?
C88 C89 1.387(17) . ?
C89 H89 0.9500 . ?
O14 C96 1.35(3) . ?
O14A C94 1.25(3) . ?
N14 C94 1.42(2) . ?
N14 C95 1.41(2) . ?
N14 C96 1.41(2) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 H94 1.0829 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96 H96 1.0831 . ?
O15 C1A 1.2172 . ?
N15 C1A 1.3622 . ?
N15 C1B 1.4528 . ?
N15 C1C 1.4503 . ?
C1A H1A 0.9500 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
O13 C1D 1.2171 . ?
C1D H1D 0.9500 . ?
C1D N13 1.3628 . ?
N13 C1E 1.4536 . ?
N13 C1F 1.4498 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1F H1FA 0.9800 . ?
C1F H1FB 0.9800 . ?
C1F H1FC 0.9800 . ?
O16 C1G 1.2167 . ?
C1G H1G 0.9500 . ?
C1G N16 1.3622 . ?
N16 C1H 1.4534 . ?
N16 C1I 1.4497 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1I H1IA 0.9800 . ?
C1I H1IB 0.9800 . ?
C1I H1IC 0.9800 . ?
O1A C19A 1.27(4) . ?
C19A C20A 1.47(5) . ?
C20A C25A 1.33(4) . ?
C20A C21A 1.31(5) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.32(4) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.37(6) . ?
C23A C22A 1.31(6) . ?
C22A H22A 0.9500 . ?
C22A C21A 1.37(4) . ?
C21A H21A 0.9500 . ?

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 Cd1 O3 96.5(8) . 1_545 ?
O1 Cd1 O4 143.7(8) . 1_545 ?
O1 Cd1 N1 108.8(8) . . ?
O1 Cd1 N2 121.1(8) . . ?
O1 Cd1 N3 99.2(7) . . ?
O1 Cd1 C45 120.4(8) . 1_545 ?
O3 Cd1 O2 125.9(7) 1_545 . ?
O3 Cd1 O4 54.7(3) 1_545 1_545 ?
O3 Cd1 N1 81.0(3) 1_545 . ?
O3 Cd1 N2 136.8(3) 1_545 . ?
O3 Cd1 N3 129.9(4) 1_545 . ?
O3 Cd1 C45 27.0(3) 1_545 1_545 ?
O3 Cd1 O1A 90.6(6) 1_545 . ?
O4 Cd1 C45 27.7(3) 1_545 1_545 ?
N1 Cd1 O2 85.8(7) . . ?
N1 Cd1 O4 89.6(3) . 1_545 ?
N1 Cd1 C45 85.6(4) . 1_545 ?
N2 Cd1 O2 82.2(7) . . ?
N2 Cd1 O4 94.6(3) . 1_545 ?
N2 Cd1 N1 67.9(3) . . ?
N2 Cd1 N3 68.2(3) . . ?
N2 Cd1 C45 117.9(4) . 1_545 ?
N3 Cd1 O2 94.8(6) . . ?
N3 Cd1 O4 87.4(3) . 1_545 ?
N3 Cd1 N1 135.6(3) . . ?
N3 Cd1 C45 109.3(4) . 1_545 ?
O1A Cd1 O2 54.2(8) . . ?
O1A Cd1 N1 122.2(7) . . ?
O1A Cd1 N2 131.1(6) . . ?
O1A Cd1 N3 92.1(6) . . ?
C19 O1 Cd1 112(2) . . ?
C19A O2 Cd1 89.6(19) . . ?
C45 O3 Cd1 97.7(7) . 1_565 ?
C45 O4 Cd1 87.6(8) . 1_565 ?
C38 O6 H6 109.5 . . ?
C9 N1 Cd1 118.0(8) . . ?
C9 N1 C13 117.0(12) . . ?
C13 N1 Cd1 124.7(9) . . ?
C6 N2 Cd1 120.7(8) . . ?
C8 N2 Cd1 121.1(8) . . ?
C8 N2 C6 118.1(11) . . ?
C1 N3 Cd1 124.7(8) . . ?
C1 N3 C5 117.8(11) . . ?
C5 N3 Cd1 117.4(8) . . ?
C8 N4 C7 112.9(12) . . ?
C7 N5 C6 116.4(11) . . ?
C15 N6 C14 118.5(17) . . ?
N3 C1 H1 117.8 . . ?
N3 C1 C2 124.3(13) . . ?
C2 C1 H1 117.8 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(14) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(12) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(12) . . ?
C5 C4 H4 120.1 . . ?
N3 C5 C4 121.5(12) . . ?
N3 C5 C6 116.6(10) . . ?
C4 C5 C6 121.9(11) . . ?
N2 C6 C5 116.9(10) . . ?
N5 C6 N2 121.9(12) . . ?
N5 C6 C5 121.2(11) . . ?
N4 C7 C14 115.3(13) . . ?
N5 C7 N4 126.0(12) . . ?
N5 C7 C14 118.7(12) . . ?
N2 C8 N4 124.7(11) . . ?
N2 C8 C9 118.0(11) . . ?
N4 C8 C9 117.4(12) . . ?
N1 C9 C8 114.0(12) . . ?
N1 C9 C10 123.3(12) . . ?
C10 C9 C8 122.6(13) . . ?
C9 C10 H10 121.1 . . ?
C9 C10 C11 117.7(15) . . ?
C11 C10 H10 121.1 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.7(15) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(14) . . ?
C13 C12 H12 119.9 . . ?
N1 C13 H13 118.5 . . ?
C12 C13 N1 123.0(14) . . ?
C12 C13 H13 118.5 . . ?
N6 C14 C7 116.4(14) . . ?
N6 C14 C18 123.6(14) . . ?
C18 C14 C7 119.7(15) . . ?
N6 C15 H15 119.9 . . ?
N6 C15 C16 120(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(17) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(18) . . ?
C18 C17 H17 120.3 . . ?
C14 C18 C17 118.0(17) . . ?
C14 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
O1 C19 C20 119(3) . . ?
O1 C19 O2A 123(3) . . ?
O2A C19 C20 118(3) . . ?
C21 C20 C19 121(3) . . ?
C21 C20 C25 122(3) . . ?
C25 C20 C19 116(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122(3) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C26 125(4) . . ?
C24 C23 C22 113(3) . . ?
C24 C23 C26 120(5) . . ?
C23 C24 H24 118.0 . . ?
C23 C24 C25 124(3) . . ?
C25 C24 H24 118.0 . . ?
C20 C25 H25 122.5 . . ?
C24 C25 C20 115(3) . . ?
C24 C25 H25 122.5 . . ?
C27 C26 C23 118(3) . . ?
C27 C26 C31 117.7(11) . . ?
C27 C26 C23A 122(3) . . ?
C31 C26 C23 124(3) . . ?
C31 C26 C23A 120(3) . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C28 122.6(11) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.5(12) . . ?
C27 C28 C39 121.3(11) . . ?
C29 C28 C39 120.2(12) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(12) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C32 120.8(11) . . ?
C31 C30 C29 119.1(10) . . ?
C31 C30 C32 120.1(12) . . ?
C26 C31 H31 119.1 . . ?
C30 C31 C26 121.8(12) . . ?
C30 C31 H31 119.1 . . ?
C33 C32 C30 120.6(11) . . ?
C37 C32 C30 121.4(12) . . ?
C37 C32 C33 118.0(11) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(12) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(13) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C38 121.1(13) . . ?
C36 C35 C34 119.2(11) . . ?
C36 C35 C38 119.7(12) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.7(13) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 121.1(13) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
O5 C38 O6 124.3(12) . . ?
O5 C38 C35 123.1(13) . . ?
O6 C38 C35 112.6(12) . . ?
C40 C39 C28 120.6(11) . . ?
C40 C39 C44 117.9(12) . . ?
C44 C39 C28 121.4(12) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.0(11) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(12) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C45 119.9(12) . . ?
C43 C42 C41 118.5(12) . . ?
C43 C42 C45 121.5(11) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(11) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.0(12) . . ?
C43 C44 H44 119.5 . . ?
O3 C45 Cd1 55.3(6) . 1_565 ?
O3 C45 O4 119.9(12) . . ?
O3 C45 C42 118.8(11) . . ?
O4 C45 Cd1 64.7(7) . 1_565 ?
O4 C45 C42 121.3(13) . . ?
C42 C45 Cd1 172.0(9) . 1_565 ?
O7 Cd2 O8 54.7(3) . . ?
O7 Cd2 O11 92.0(3) . 1_545 ?
O7 Cd2 O12 120.6(3) . 1_545 ?
O7 Cd2 N7 88.7(4) . . ?
O7 Cd2 N8 135.3(3) . . ?
O7 Cd2 N9 119.2(4) . . ?
O7 Cd2 C64 27.1(3) . . ?
O7 Cd2 C83 110.0(3) . 1_545 ?
O8 Cd2 C64 27.8(3) . . ?
O8 Cd2 C83 159.4(3) . 1_545 ?
O11 Cd2 O8 131.1(3) 1_545 . ?
O11 Cd2 N7 133.8(3) 1_545 . ?
O11 Cd2 N9 81.8(3) 1_545 . ?
O11 Cd2 C64 111.4(3) 1_545 . ?
O11 Cd2 C83 28.7(3) 1_545 1_545 ?
O12 Cd2 O8 168.0(3) 1_545 . ?
O12 Cd2 O11 56.5(3) 1_545 1_545 ?
O12 Cd2 N7 83.9(3) 1_545 . ?
O12 Cd2 N9 105.6(3) 1_545 . ?
O12 Cd2 C64 147.1(3) 1_545 . ?
O12 Cd2 C83 28.0(3) 1_545 1_545 ?
N7 Cd2 O8 84.9(3) . . ?
N7 Cd2 C64 88.3(4) . . ?
N7 Cd2 C83 110.0(4) . 1_545 ?
N8 Cd2 O8 84.5(3) . . ?
N8 Cd2 O11 131.9(3) . 1_545 ?
N8 Cd2 O12 95.4(3) . 1_545 ?
N8 Cd2 N7 68.2(3) . . ?
N8 Cd2 N9 68.4(3) . . ?
N8 Cd2 C64 111.2(4) . . ?
N8 Cd2 C83 113.8(4) . 1_545 ?
N9 Cd2 O8 85.6(3) . . ?
N9 Cd2 N7 136.2(3) . . ?
N9 Cd2 C64 102.1(4) . . ?
N9 Cd2 C83 92.4(4) . 1_545 ?
C83 Cd2 C64 134.9(4) 1_545 . ?
C64 O7 Cd2 99.8(7) . . ?
C64 O8 Cd2 84.1(7) . . ?
C90 O9 H9 109.5 . . ?
C83 O11 Cd2 90.9(7) . 1_565 ?
C83 O12 Cd2 91.9(8) . 1_565 ?
C54 N7 Cd2 117.0(8) . . ?
C58 N7 Cd2 125.9(8) . . ?
C58 N7 C54 116.9(11) . . ?
C51 N8 Cd2 120.8(8) . . ?
C52 N8 Cd2 121.6(8) . . ?
C52 N8 C51 117.6(10) . . ?
C46 N9 Cd2 125.2(8) . . ?
C46 N9 C50 116.9(11) . . ?
C50 N9 Cd2 117.9(8) . . ?
C53 N10 C52 112.6(11) . . ?
C53 N11 C51 113.3(11) . . ?
C59 N12 C60 117.3(12) . . ?
N9 C46 H46 118.3 . . ?
N9 C46 C47 123.5(11) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.4(12) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.3(12) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.3(12) . . ?
C50 C49 H49 120.4 . . ?
N9 C50 C49 122.6(12) . . ?
N9 C50 C51 114.7(11) . . ?
C49 C50 C51 122.7(11) . . ?
N8 C51 N11 123.4(11) . . ?
N8 C51 C50 118.0(10) . . ?
N11 C51 C50 118.6(11) . . ?
N8 C52 N10 125.0(12) . . ?
N8 C52 C54 117.8(10) . . ?
N10 C52 C54 117.2(11) . . ?
N10 C53 N11 128.0(11) . . ?
N10 C53 C59 116.6(11) . . ?
N11 C53 C59 115.4(11) . . ?
N7 C54 C52 114.7(11) . . ?
N7 C54 C55 122.6(12) . . ?
C55 C54 C52 122.6(11) . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.2(12) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 121.2 . . ?
C55 C56 C57 117.7(13) . . ?
C57 C56 H56 121.2 . . ?
C56 C57 H57 120.5 . . ?
C58 C57 C56 118.9(13) . . ?
C58 C57 H57 120.5 . . ?
N7 C58 C57 124.6(13) . . ?
N7 C58 H58 117.7 . . ?
C57 C58 H58 117.7 . . ?
N12 C59 C53 115.9(12) . . ?
N12 C59 C63 124.9(12) . . ?
C63 C59 C53 119.2(12) . . ?
N12 C60 H60 120.1 . . ?
N12 C60 C61 119.7(14) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.6 . . ?
C62 C61 C60 120.7(12) . . ?
C62 C61 H61 119.6 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.4(14) . . ?
C63 C62 H62 120.3 . . ?
C59 C63 C62 118.0(13) . . ?
C59 C63 H63 121.0 . . ?
C62 C63 H63 121.0 . . ?
O7 C64 Cd2 53.1(6) . . ?
O7 C64 O8 120.9(11) . . ?
O7 C64 C65 118.5(11) . . ?
O8 C64 Cd2 68.2(7) . . ?
O8 C64 C65 120.4(12) . . ?
C65 C64 Cd2 166.1(9) . . ?
C66 C65 C64 121.6(11) . . ?
C70 C65 C64 119.8(13) . . ?
C70 C65 C66 118.5(13) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.1(12) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 119.6 . . ?
C66 C67 C68 120.7(13) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 C71 122.0(13) . . ?
C69 C68 C67 116.7(13) . . ?
C69 C68 C71 121.3(11) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 C68 122.9(12) . . ?
C70 C69 H69 118.6 . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0(13) . . ?
C69 C70 H70 120.0 . . ?
C72 C71 C68 121.0(11) . . ?
C72 C71 C76 118.8(11) . . ?
C76 C71 C68 120.2(12) . . ?
C71 C72 H72 118.6 . . ?
C71 C72 C73 122.7(11) . . ?
C73 C72 H72 118.6 . . ?
C72 C73 C74 117.0(12) . . ?
C72 C73 C77 122.4(12) . . ?
C74 C73 C77 120.3(12) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 C73 121.6(11) . . ?
C75 C74 H74 119.2 . . ?
C74 C75 C84 120.0(11) . . ?
C76 C75 C74 118.7(11) . . ?
C76 C75 C84 121.3(12) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 C71 121.2(12) . . ?
C75 C76 H76 119.4 . . ?
C78 C77 C73 123.0(13) . . ?
C82 C77 C73 121.4(13) . . ?
C82 C77 C78 115.6(13) . . ?
C77 C78 H78 118.5 . . ?
C79 C78 C77 123.0(13) . . ?
C79 C78 H78 118.5 . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.3(12) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 C83 119.9(11) . . ?
C81 C80 C79 118.5(13) . . ?
C81 C80 C83 121.4(13) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 C80 119.6(14) . . ?
C82 C81 H81 120.2 . . ?
C77 C82 H82 118.6 . . ?
C81 C82 C77 122.9(15) . . ?
C81 C82 H82 118.6 . . ?
O11 C83 Cd2 60.4(6) . 1_565 ?
O11 C83 C80 118.3(12) . . ?
O12 C83 Cd2 60.2(7) . 1_565 ?
O12 C83 O11 120.1(12) . . ?
O12 C83 C80 121.6(12) . . ?
C80 C83 Cd2 170.9(9) . 1_565 ?
C85 C84 C75 121.4(12) . . ?
C85 C84 C89 117.9(12) . . ?
C89 C84 C75 120.7(12) . . ?
C84 C85 H85 118.7 . . ?
C84 C85 C86 122.6(13) . . ?
C86 C85 H85 118.7 . . ?
C85 C86 H86 120.8 . . ?
C85 C86 C87 118.4(13) . . ?
C87 C86 H86 120.8 . . ?
C86 C87 C90 120.8(12) . . ?
C88 C87 C86 120.1(12) . . ?
C88 C87 C90 119.0(12) . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.2(13) . . ?
C89 C88 H88 119.9 . . ?
C84 C89 H89 119.6 . . ?
C88 C89 C84 120.8(13) . . ?
C88 C89 H89 119.6 . . ?
O9 C90 C87 113.3(12) . . ?
O10 C90 O9 123.4(12) . . ?
O10 C90 C87 123.3(13) . . ?
C95 N14 C94 121.9(16) . . ?
C96 N14 C94 117.1(17) . . ?
C96 N14 C95 121.0(16) . . ?
O14A C94 N14 122(2) . . ?
O14A C94 H94 114.8 . . ?
N14 C94 H94A 109.5 . . ?
N14 C94 H94B 109.5 . . ?
N14 C94 H94C 109.5 . . ?
N14 C94 H94 122.7 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N14 C95 H95A 109.5 . . ?
N14 C95 H95B 109.5 . . ?
N14 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O14 C96 N14 119(2) . . ?
O14 C96 H96 110.5 . . ?
N14 C96 H96A 109.5 . . ?
N14 C96 H96B 109.5 . . ?
N14 C96 H96C 109.5 . . ?
N14 C96 H96 126.6 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C1A N15 C1B 120.5 . . ?
C1A N15 C1C 121.7 . . ?
C1C N15 C1B 117.7 . . ?
O15 C1A N15 126.0 . . ?
O15 C1A H1A 117.0 . . ?
N15 C1A H1A 117.0 . . ?
N15 C1B H1BA 109.5 . . ?
N15 C1B H1BB 109.5 . . ?
N15 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N15 C1C H1CA 109.5 . . ?
N15 C1C H1CB 109.5 . . ?
N15 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
O13 C1D H1D 117.0 . . ?
O13 C1D N13 125.9 . . ?
N13 C1D H1D 117.0 . . ?
C1D N13 C1E 120.6 . . ?
C1D N13 C1F 121.7 . . ?
C1F N13 C1E 117.7 . . ?
N13 C1E H1EA 109.5 . . ?
N13 C1E H1EB 109.5 . . ?
N13 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
N13 C1F H1FA 109.5 . . ?
N13 C1F H1FB 109.5 . . ?
N13 C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
O16 C1G H1G 117.0 . . ?
O16 C1G N16 126.0 . . ?
N16 C1G H1G 117.0 . . ?
C1G N16 C1H 120.6 . . ?
C1G N16 C1I 121.7 . . ?
C1I N16 C1H 117.7 . . ?
N16 C1H H1HA 109.5 . . ?
N16 C1H H1HB 109.5 . . ?
N16 C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
N16 C1I H1IA 109.5 . . ?
N16 C1I H1IB 109.5 . . ?
N16 C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C19A O1A Cd1 98.1(18) . . ?
O2 C19A O1A 118(3) . . ?
O2 C19A C20A 118(3) . . ?
O1A C19A C20A 124(3) . . ?
C25A C20A C19A 121(3) . . ?
C21A C20A C19A 125(3) . . ?
C21A C20A C25A 114(3) . . ?
C20A C25A H25A 117.0 . . ?
C24A C25A C20A 126(4) . . ?
C24A C25A H25A 117.0 . . ?
C25A C24A H24A 120.5 . . ?
C25A C24A C23A 119(3) . . ?
C23A C24A H24A 120.5 . . ?
C24A C23A C26 122(4) . . ?
C22A C23A C26 121(5) . . ?
C22A C23A C24A 115(2) . . ?
C23A C22A H22A 119.0 . . ?
C23A C22A C21A 122(3) . . ?
C21A C22A H22A 119.0 . . ?
C20A C21A C22A 122(3) . . ?
C20A C21A H21A 118.8 . . ?
C22A C21A H21A 118.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6 O4 0.84 1.86 2.677(12) 163.6 4_576
C1 H1 O15 0.95 2.27 3.072(19) 141.0 3_566
C4 H4 O2A 0.95 2.44 3.10(3) 125.9 3_566
C11 H11 O10 0.95 2.44 3.19(2) 135.2 4_565
O9 H9 O8 0.84 1.87 2.654(12) 155.4 4_566
C46 H46 O11 0.95 2.50 3.165(14) 126.8 2_646
C62 H62 O12 0.95 2.45 3.143(16) 129.5 3_666
C94 H94 O14A 1.08 2.42 3.16(3) 125.1 3_576

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C19 C20 177(2) . . . . ?
Cd1 O1 C19 O2A -5(4) . . . . ?
Cd1 O2 C19A O1A 0(3) . . . . ?
Cd1 O2 C19A C20A 176(3) . . . . ?
Cd1 O3 C45 O4 3.9(13) 1_565 . . . ?
Cd1 O3 C45 C42 -173.8(9) 1_565 . . . ?
Cd1 O4 C45 O3 -3.5(12) 1_565 . . . ?
Cd1 O4 C45 C42 174.0(10) 1_565 . . . ?
Cd1 N1 C9 C8 -8.5(15) . . . . ?
Cd1 N1 C9 C10 171.3(14) . . . . ?
Cd1 N1 C13 C12 -169.6(11) . . . . ?
Cd1 N2 C6 N5 175.7(9) . . . . ?
Cd1 N2 C6 C5 -4.4(14) . . . . ?
Cd1 N2 C8 N4 -172.8(10) . . . . ?
Cd1 N2 C8 C9 6.9(16) . . . . ?
Cd1 N3 C1 C2 176.4(12) . . . . ?
Cd1 N3 C5 C4 -176.0(9) . . . . ?
Cd1 N3 C5 C6 1.6(14) . . . . ?
Cd1 O1A C19A O2 0(3) . . . . ?
Cd1 O1A C19A C20A -175(3) . . . . ?
O1 C19 C20 C21 -175(3) . . . . ?
O1 C19 C20 C25 13(5) . . . . ?
O2 C19A C20A C25A -174(3) . . . . ?
O2 C19A C20A C21A 16(5) . . . . ?
N1 C9 C10 C11 1(3) . . . . ?
N2 C8 C9 N1 1.4(18) . . . . ?
N2 C8 C9 C10 -178.4(15) . . . . ?
N3 C1 C2 C3 0(2) . . . . ?
N3 C5 C6 N2 1.7(16) . . . . ?
N3 C5 C6 N5 -178.4(11) . . . . ?
N4 C7 C14 N6 -12(2) . . . . ?
N4 C7 C14 C18 172.8(17) . . . . ?
N4 C8 C9 N1 -178.8(12) . . . . ?
N4 C8 C9 C10 1(2) . . . . ?
N5 C7 C14 N6 164.9(16) . . . . ?
N5 C7 C14 C18 -10(3) . . . . ?
N6 C14 C18 C17 3(3) . . . . ?
N6 C15 C16 C17 1(4) . . . . ?
C1 N3 C5 C4 1.3(18) . . . . ?
C1 N3 C5 C6 178.9(11) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 N3 -1.5(19) . . . . ?
C3 C4 C5 C6 -179.0(12) . . . . ?
C4 C5 C6 N2 179.3(11) . . . . ?
C4 C5 C6 N5 -0.8(18) . . . . ?
C5 N3 C1 C2 -1(2) . . . . ?
C6 N2 C8 N4 2.4(19) . . . . ?
C6 N2 C8 C9 -177.8(11) . . . . ?
C6 N5 C7 N4 2(2) . . . . ?
C6 N5 C7 C14 -174.8(13) . . . . ?
C7 N4 C8 N2 -3(2) . . . . ?
C7 N4 C8 C9 177.5(12) . . . . ?
C7 N5 C6 N2 -2.6(18) . . . . ?
C7 N5 C6 C5 177.6(12) . . . . ?
C7 C14 C18 C17 177(2) . . . . ?
C8 N2 C6 N5 0.5(18) . . . . ?
C8 N2 C6 C5 -179.7(11) . . . . ?
C8 N4 C7 N5 0(2) . . . . ?
C8 N4 C7 C14 177.4(13) . . . . ?
C8 C9 C10 C11 -179.3(16) . . . . ?
C9 N1 C13 C12 5(2) . . . . ?
C9 C10 C11 C12 0(3) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C11 C12 C13 N1 -3(2) . . . . ?
C13 N1 C9 C8 176.9(11) . . . . ?
C13 N1 C9 C10 -3(2) . . . . ?
C14 N6 C15 C16 3(3) . . . . ?
C15 N6 C14 C7 -179.4(18) . . . . ?
C15 N6 C14 C18 -5(3) . . . . ?
C15 C16 C17 C18 -3(4) . . . . ?
C16 C17 C18 C14 1(4) . . . . ?
C19 C20 C21 C22 -180(3) . . . . ?
C19 C20 C25 C24 178(3) . . . . ?
C20 C21 C22 C23 -6(6) . . . . ?
C21 C20 C25 C24 7(5) . . . . ?
C21 C22 C23 C24 20(8) . . . . ?
C21 C22 C23 C26 -177(5) . . . . ?
C22 C23 C24 C25 -22(8) . . . . ?
C22 C23 C26 C27 29(8) . . . . ?
C22 C23 C26 C31 -147(5) . . . . ?
C23 C24 C25 C20 10(5) . . . . ?
C23 C26 C27 C28 -177(3) . . . . ?
C23 C26 C31 C30 175(3) . . . . ?
C24 C23 C26 C27 -169(4) . . . . ?
C24 C23 C26 C31 15(7) . . . . ?
C25 C20 C21 C22 -9(5) . . . . ?
C26 C23 C24 C25 174(4) . . . . ?
C26 C27 C28 C29 1(2) . . . . ?
C26 C27 C28 C39 178.0(13) . . . . ?
C26 C23A C22A C21A 177(4) . . . . ?
C27 C26 C31 C30 0(2) . . . . ?
C27 C26 C23A C24A -149(5) . . . . ?
C27 C26 C23A C22A 19(7) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C27 C28 C39 C40 -145.9(14) . . . . ?
C27 C28 C39 C44 32(2) . . . . ?
C28 C29 C30 C31 -1.1(19) . . . . ?
C28 C29 C30 C32 177.4(12) . . . . ?
C28 C39 C40 C41 177.3(12) . . . . ?
C28 C39 C44 C43 -178.6(13) . . . . ?
C29 C28 C39 C40 31(2) . . . . ?
C29 C28 C39 C44 -151.4(13) . . . . ?
C29 C30 C31 C26 1(2) . . . . ?
C29 C30 C32 C33 147.4(13) . . . . ?
C29 C30 C32 C37 -35.6(19) . . . . ?
C30 C32 C33 C34 176.0(12) . . . . ?
C30 C32 C37 C36 -176.3(13) . . . . ?
C31 C26 C27 C28 -1(2) . . . . ?
C31 C26 C23A C24A 28(7) . . . . ?
C31 C26 C23A C22A -164(4) . . . . ?
C31 C30 C32 C33 -34.1(18) . . . . ?
C31 C30 C32 C37 142.9(13) . . . . ?
C32 C30 C31 C26 -177.2(12) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C32 C37 C36 1(2) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
C33 C34 C35 C38 -178.6(12) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C34 C35 C38 O5 179.1(14) . . . . ?
C34 C35 C38 O6 -0.7(19) . . . . ?
C35 C36 C37 C32 1(2) . . . . ?
C36 C35 C38 O5 -1(2) . . . . ?
C36 C35 C38 O6 179.5(13) . . . . ?
C37 C32 C33 C34 -1.1(19) . . . . ?
C38 C35 C36 C37 178.2(13) . . . . ?
C39 C28 C29 C30 -177.0(12) . . . . ?
C39 C40 C41 C42 1.3(19) . . . . ?
C40 C39 C44 C43 -1(2) . . . . ?
C40 C41 C42 C43 -0.7(18) . . . . ?
C40 C41 C42 C45 176.3(11) . . . . ?
C41 C42 C43 C44 -0.6(19) . . . . ?
C41 C42 C45 O3 -3.4(18) . . . . ?
C41 C42 C45 O4 179.0(11) . . . . ?
C42 C43 C44 C39 1(2) . . . . ?
C43 C42 C45 O3 173.6(12) . . . . ?
C43 C42 C45 O4 -4.0(19) . . . . ?
C44 C39 C40 C41 0(2) . . . . ?
C45 C42 C43 C44 -177.6(12) . . . . ?
Cd2 O7 C64 O8 -8.1(14) . . . . ?
Cd2 O7 C64 C65 166.8(10) . . . . ?
Cd2 O8 C64 O7 7.0(12) . . . . ?
Cd2 O8 C64 C65 -167.9(12) . . . . ?
Cd2 O11 C83 O12 8.0(12) 1_565 . . . ?
Cd2 O11 C83 C80 -169.7(10) 1_565 . . . ?
Cd2 O12 C83 O11 -8.0(12) 1_565 . . . ?
Cd2 O12 C83 C80 169.6(11) 1_565 . . . ?
Cd2 N7 C54 C52 7.7(15) . . . . ?
Cd2 N7 C54 C55 -176.3(10) . . . . ?
Cd2 N7 C58 C57 176.5(11) . . . . ?
Cd2 N8 C51 N11 -177.2(10) . . . . ?
Cd2 N8 C51 C50 2.0(17) . . . . ?
Cd2 N8 C52 N10 175.8(11) . . . . ?
Cd2 N8 C52 C54 -5.5(18) . . . . ?
Cd2 N9 C46 C47 177.6(11) . . . . ?
Cd2 N9 C50 C49 -175.7(11) . . . . ?
Cd2 N9 C50 C51 4.5(16) . . . . ?
Cd2 C64 C65 C66 -117(4) . . . . ?
Cd2 C64 C65 C70 60(5) . . . . ?
O7 C64 C65 C66 -166.3(12) . . . . ?
O7 C64 C65 C70 11.0(19) . . . . ?
O8 C64 C65 C66 9(2) . . . . ?
O8 C64 C65 C70 -174.1(12) . . . . ?
N7 C54 C55 C56 0(2) . . . . ?
N8 C52 C54 N7 -1.9(19) . . . . ?
N8 C52 C54 C55 -177.9(13) . . . . ?
N9 C46 C47 C48 0(2) . . . . ?
N9 C50 C51 N8 -4.3(19) . . . . ?
N9 C50 C51 N11 174.9(13) . . . . ?
N10 C52 C54 N7 177.0(12) . . . . ?
N10 C52 C54 C55 1(2) . . . . ?
N10 C53 C59 N12 1(2) . . . . ?
N10 C53 C59 C63 -180.0(14) . . . . ?
N11 C53 C59 N12 -178.8(14) . . . . ?
N11 C53 C59 C63 0(2) . . . . ?
N12 C59 C63 C62 -1(2) . . . . ?
N12 C60 C61 C62 0(3) . . . . ?
C46 N9 C50 C49 4(2) . . . . ?
C46 N9 C50 C51 -175.3(12) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C48 C49 C50 N9 -4(2) . . . . ?
C48 C49 C50 C51 176.2(14) . . . . ?
C49 C50 C51 N8 175.9(13) . . . . ?
C49 C50 C51 N11 -5(2) . . . . ?
C50 N9 C46 C47 -3(2) . . . . ?
C51 N8 C52 N10 -4(2) . . . . ?
C51 N8 C52 C54 175.2(12) . . . . ?
C51 N11 C53 N10 -3(2) . . . . ?
C51 N11 C53 C59 177.1(13) . . . . ?
C52 N8 C51 N11 2(2) . . . . ?
C52 N8 C51 C50 -178.6(13) . . . . ?
C52 N10 C53 N11 2(2) . . . . ?
C52 N10 C53 C59 -178.2(13) . . . . ?
C52 C54 C55 C56 175.6(14) . . . . ?
C53 N10 C52 N8 2(2) . . . . ?
C53 N10 C52 C54 -177.0(12) . . . . ?
C53 N11 C51 N8 1(2) . . . . ?
C53 N11 C51 C50 -178.4(13) . . . . ?
C53 C59 C63 C62 180.0(14) . . . . ?
C54 N7 C58 C57 1(2) . . . . ?
C54 C55 C56 C57 0(2) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C57 C58 N7 -1(2) . . . . ?
C58 N7 C54 C52 -176.8(12) . . . . ?
C58 N7 C54 C55 -1(2) . . . . ?
C59 N12 C60 C61 -1(2) . . . . ?
C60 N12 C59 C53 -179.3(14) . . . . ?
C60 N12 C59 C63 2(2) . . . . ?
C60 C61 C62 C63 0(3) . . . . ?
C61 C62 C63 C59 0(2) . . . . ?
C64 C65 C66 C67 173.5(13) . . . . ?
C64 C65 C70 C69 -174.1(12) . . . . ?
C65 C66 C67 C68 1(2) . . . . ?
C66 C65 C70 C69 3(2) . . . . ?
C66 C67 C68 C69 2(2) . . . . ?
C66 C67 C68 C71 -178.5(13) . . . . ?
C67 C68 C69 C70 -3(2) . . . . ?
C67 C68 C71 C72 -44(2) . . . . ?
C67 C68 C71 C76 138.2(14) . . . . ?
C68 C69 C70 C65 0(2) . . . . ?
C68 C71 C72 C73 -179.1(15) . . . . ?
C68 C71 C76 C75 179.8(13) . . . . ?
C69 C68 C71 C72 135.8(15) . . . . ?
C69 C68 C71 C76 -42(2) . . . . ?
C70 C65 C66 C67 -4(2) . . . . ?
C71 C68 C69 C70 177.9(13) . . . . ?
C71 C72 C73 C74 0(2) . . . . ?
C71 C72 C73 C77 174.1(15) . . . . ?
C72 C71 C76 C75 1(2) . . . . ?
C72 C73 C74 C75 0(2) . . . . ?
C72 C73 C77 C78 -30(2) . . . . ?
C72 C73 C77 C82 151.0(17) . . . . ?
C73 C74 C75 C76 1(2) . . . . ?
C73 C74 C75 C84 179.6(14) . . . . ?
C73 C77 C78 C79 -178.3(13) . . . . ?
C73 C77 C82 C81 176.1(18) . . . . ?
C74 C73 C77 C78 144.0(15) . . . . ?
C74 C73 C77 C82 -35(2) . . . . ?
C74 C75 C76 C71 -2(2) . . . . ?
C74 C75 C84 C85 -26(2) . . . . ?
C74 C75 C84 C89 151.5(15) . . . . ?
C75 C84 C85 C86 177.4(14) . . . . ?
C75 C84 C89 C88 -177.6(13) . . . . ?
C76 C71 C72 C73 -1(2) . . . . ?
C76 C75 C84 C85 152.1(14) . . . . ?
C76 C75 C84 C89 -30(2) . . . . ?
C77 C73 C74 C75 -174.4(15) . . . . ?
C77 C78 C79 C80 2(2) . . . . ?
C78 C77 C82 C81 -3(3) . . . . ?
C78 C79 C80 C81 -3(2) . . . . ?
C78 C79 C80 C83 -178.1(12) . . . . ?
C79 C80 C81 C82 1(3) . . . . ?
C79 C80 C83 O11 176.5(11) . . . . ?
C79 C80 C83 O12 -1.1(19) . . . . ?
C80 C81 C82 C77 3(3) . . . . ?
C81 C80 C83 O11 1(2) . . . . ?
C81 C80 C83 O12 -176.3(14) . . . . ?
C82 C77 C78 C79 1(2) . . . . ?
C83 C80 C81 C82 175.9(16) . . . . ?
C84 C75 C76 C71 179.9(13) . . . . ?
C84 C85 C86 C87 0(2) . . . . ?
C85 C84 C89 C88 0(2) . . . . ?
C85 C86 C87 C88 1(2) . . . . ?
C85 C86 C87 C90 -176.5(13) . . . . ?
C86 C87 C88 C89 -1(2) . . . . ?
C86 C87 C90 O9 -4.3(19) . . . . ?
C86 C87 C90 O10 177.1(14) . . . . ?
C87 C88 C89 C84 0(2) . . . . ?
C88 C87 C90 O9 178.6(13) . . . . ?
C88 C87 C90 O10 0(2) . . . . ?
C89 C84 C85 C86 -1(2) . . . . ?
C90 C87 C88 C89 176.4(13) . . . . ?
C94 N14 C96 O14 177(2) . . . . ?
C95 N14 C94 O14A -10(4) . . . . ?
C95 N14 C96 O14 -2(3) . . . . ?
C96 N14 C94 O14A 171(3) . . . . ?
C1B N15 C1A O15 -0.1 . . . . ?
C1C N15 C1A O15 180.0 . . . . ?
O13 C1D N13 C1E 0.0 . . . . ?
O13 C1D N13 C1F -180.0 . . . . ?
O16 C1G N16 C1H 0.0 . . . . ?
O16 C1G N16 C1I 180.0 . . . . ?
O1A C19A C20A C25A 1(5) . . . . ?
O1A C19A C20A C21A -169(3) . . . . ?
C19A C20A C25A C24A -178(3) . . . . ?
C19A C20A C21A C22A 176(3) . . . . ?
O2A C19 C20 C21 6(5) . . . . ?
O2A C19 C20 C25 -166(3) . . . . ?
C20A C25A C24A C23A -2(6) . . . . ?
C25A C20A C21A C22A 5(5) . . . . ?
C25A C24A C23A C26 -179(4) . . . . ?
C25A C24A C23A C22A 12(8) . . . . ?
C24A C23A C22A C21A -14(8) . . . . ?
C23A C26 C27 C28 176(3) . . . . ?
C23A C26 C31 C30 -178(3) . . . . ?
C23A C22A C21A C20A 6(6) . . . . ?
C21A C20A C25A C24A -7(5) . . . . ?

# end Validation Reply Form
_olex2_exptl_crystal_mounting_method 
'Mounted on a MitiGen loop after immersing in oil'
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_mo_ack017c_0m       
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PROBLEM: Check Calcd Resid. Dens. 0.97A From Cd2 2.66 eA-3
RESPONSE: absorption artefacts which could not be modelled or eliminated 
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