#------------------------------------------------------------------------------
#$Date: 2019-10-28 10:15:03 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/47/4514741.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514741
loop_
_publ_author_name
'Gramigna, Kathryn M.'
'Dickie, Diane A.'
'Foxman, Bruce M.'
'Thomas, Christine M.'
_publ_section_title
;
 Cooperative H2 Activation across a Metal--Metal Multiple Bond and
 Hydrogenation Reactions Catalyzed by a Zr/Co Heterobimetallic Complex
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              3153
_journal_paper_doi               10.1021/acscatal.8b04390
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C56 H92 Co2 I6 N4 P4 Zr2'
_chemical_formula_sum            'C56 H92 Co2 I6 N4 P4 Zr2'
_chemical_formula_weight         2006.91
_chemical_name_common            KG-595
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                100.063(2)
_cell_angle_beta                 97.493(2)
_cell_angle_gamma                112.211(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4073(4)
_cell_length_b                   12.4796(4)
_cell_length_c                   14.1090(4)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      30.3854
_cell_measurement_theta_min      2.2082
_cell_volume                     1787.87(11)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      120.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50811
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         10933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0263
_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)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                9060
_reflns_number_total             10933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs8b04390_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1787.87(10)
_cod_database_code               4514741
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
Zr Zr1 0.44738(2) 0.39448(2) 0.83098(2) 0.00939(5) Uani d . . 1
Co Co1 0.34828(3) 0.18888(3) 0.69498(2) 0.01035(7) Uani d . . 1
I I1 0.34237(2) 0.50286(2) 0.98629(2) 0.01592(4) Uani d . . 1
I I2 0.32555(2) 0.16858(2) 0.87766(2) 0.01649(4) Uani d . . 1
I I3 0.25405(2) -0.01916(2) 0.58304(2) 0.01563(4) Uani d . . 1
P P1 0.23702(5) 0.30401(5) 0.66356(4) 0.01019(12) Uani d . . 1
P P2 0.56465(5) 0.28626(5) 0.69582(4) 0.01057(12) Uani d . . 1
N N1 0.32138(16) 0.44051(16) 0.74000(14) 0.0107(4) Uani d . . 1
N N2 0.60997(17) 0.42247(17) 0.76924(14) 0.0115(4) Uani d . . 1
C C1 0.2151(2) 0.3247(2) 0.53622(17) 0.0138(5) Uani d . . 1
H H1 0.1543 0.3649 0.5316 0.017 Uiso calc U R 1
C C2 0.1501(2) 0.2053(2) 0.45876(18) 0.0174(5) Uani d . . 1
H H2A 0.204 0.1603 0.4635 0.026 Uiso calc U R 1
H H2B 0.1401 0.2201 0.3928 0.026 Uiso calc U R 1
H H2C 0.0646 0.1592 0.4704 0.026 Uiso calc U R 1
C C3 0.3407(2) 0.4071(2) 0.51385(19) 0.0204(5) Uani d . . 1
H H3A 0.3794 0.4824 0.5647 0.031 Uiso calc U R 1
H H3B 0.322 0.4232 0.4493 0.031 Uiso calc U R 1
H H3C 0.4014 0.3687 0.5131 0.031 Uiso calc U R 1
C C4 0.0664(2) 0.2417(2) 0.68066(18) 0.0142(5) Uani d . . 1
H H4 0.013 0.2632 0.6316 0.017 Uiso calc U R 1
C C5 0.0097(2) 0.1051(2) 0.66025(19) 0.0192(5) Uani d . . 1
H H5A 0.0199 0.072 0.5952 0.029 Uiso calc U R 1
H H5B -0.0826 0.0747 0.6618 0.029 Uiso calc U R 1
H H5C 0.0555 0.0815 0.7107 0.029 Uiso calc U R 1
C C6 0.0547(2) 0.2948(2) 0.78357(18) 0.0185(5) Uani d . . 1
H H6A 0.1065 0.2754 0.8334 0.028 Uiso calc U R 1
H H6B -0.0364 0.2613 0.7886 0.028 Uiso calc U R 1
H H6C 0.0864 0.3817 0.7945 0.028 Uiso calc U R 1
C C7 0.3010(2) 0.5457(2) 0.73919(17) 0.0123(4) Uani d . . 1
C C8 0.1882(2) 0.5457(2) 0.68703(17) 0.0143(5) Uani d . . 1
H H8 0.1203 0.4721 0.6504 0.017 Uiso calc U R 1
C C9 0.1732(2) 0.6512(2) 0.68766(18) 0.0164(5) Uani d . . 1
C C10 0.2718(2) 0.7587(2) 0.74408(19) 0.0191(5) Uani d . . 1
H H10 0.2619 0.8312 0.7456 0.023 Uiso calc U R 1
C C11 0.3842(2) 0.7611(2) 0.79799(18) 0.0179(5) Uani d . . 1
C C12 0.3985(2) 0.6555(2) 0.79467(17) 0.0152(5) Uani d . . 1
H H12 0.4758 0.6572 0.8307 0.018 Uiso calc U R 1
C C13 0.4882(3) 0.8779(2) 0.8604(2) 0.0312(7) Uani d . . 1
H H13A 0.5244 0.8654 0.9223 0.047 Uiso calc U R 1
H H13B 0.4506 0.9361 0.8747 0.047 Uiso calc U R 1
H H13C 0.5572 0.908 0.8246 0.047 Uiso calc U R 1
C C14 0.0522(2) 0.6493(2) 0.6286(2) 0.0209(5) Uani d . . 1
H H14A 0.0138 0.5786 0.5732 0.031 Uiso calc U R 1
H H14B 0.0742 0.7213 0.6035 0.031 Uiso calc U R 1
H H14C -0.0101 0.6469 0.6708 0.031 Uiso calc U R 1
C C15 0.6043(2) 0.3139(2) 0.57632(17) 0.0146(5) Uani d . . 1
H H15 0.5843 0.3836 0.568 0.017 Uiso calc U R 1
C C16 0.5219(2) 0.2132(2) 0.48480(18) 0.0192(5) Uani d . . 1
H H16A 0.5396 0.2412 0.4253 0.029 Uiso calc U R 1
H H16B 0.4298 0.1897 0.4855 0.029 Uiso calc U R 1
H H16C 0.5436 0.1444 0.4852 0.029 Uiso calc U R 1
C C17 0.7483(2) 0.3530(2) 0.57473(19) 0.0221(6) Uani d . . 1
H H17A 0.8005 0.4171 0.6334 0.033 Uiso calc U R 1
H H17B 0.7649 0.3818 0.5154 0.033 Uiso calc U R 1
H H17C 0.7716 0.285 0.5743 0.033 Uiso calc U R 1
C C18 0.6713(2) 0.2167(2) 0.74056(17) 0.0146(5) Uani d . . 1
H H18 0.7617 0.2679 0.737 0.017 Uiso calc U R 1
C C19 0.6344(2) 0.0924(2) 0.67507(19) 0.0210(5) Uani d . . 1
H H19A 0.5448 0.0409 0.675 0.031 Uiso calc U R 1
H H19B 0.6927 0.0582 0.7006 0.031 Uiso calc U R 1
H H19C 0.642 0.0985 0.6076 0.031 Uiso calc U R 1
C C20 0.6722(2) 0.2105(2) 0.84766(18) 0.0182(5) Uani d . . 1
H H20A 0.6956 0.2904 0.8889 0.027 Uiso calc U R 1
H H20B 0.7357 0.1799 0.87 0.027 Uiso calc U R 1
H H20C 0.5858 0.157 0.8529 0.027 Uiso calc U R 1
C C21 0.7274(2) 0.5274(2) 0.79082(16) 0.0124(5) Uani d . . 1
C C22 0.7199(2) 0.6326(2) 0.77771(18) 0.0167(5) Uani d . . 1
H H22 0.6405 0.6303 0.745 0.02 Uiso calc U R 1
C C23 0.8282(3) 0.7419(2) 0.8122(2) 0.0229(6) Uani d . . 1
C C24 0.9441(2) 0.7417(2) 0.8566(2) 0.0250(6) Uani d . . 1
H H24 1.0184 0.8153 0.8796 0.03 Uiso calc U R 1
C C25 0.9551(2) 0.6379(2) 0.86869(18) 0.0208(6) Uani d . . 1
C C26 0.8461(2) 0.5308(2) 0.83505(17) 0.0167(5) Uani d . . 1
H H26 0.8524 0.4587 0.8422 0.02 Uiso calc U R 1
C C27 1.0803(2) 0.6406(3) 0.9211(2) 0.0301(7) Uani d . . 1
H H27A 1.1502 0.7197 0.9299 0.045 Uiso calc U R 1
H H27B 1.1013 0.58 0.8818 0.045 Uiso calc U R 1
H H27C 1.0711 0.6239 0.9857 0.045 Uiso calc U R 1
C C28 0.8172(3) 0.8567(2) 0.8037(2) 0.0363(7) Uani d . . 1
H H28A 0.7447 0.8398 0.7494 0.054 Uiso calc U R 1
H H28B 0.8978 0.9116 0.7907 0.054 Uiso calc U R 1
H H28C 0.8018 0.8934 0.8654 0.054 Uiso calc U R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
N2 Zr1 N1 . 106.46(7)
N2 Zr1 Co1 . 82.87(5)
N1 Zr1 Co1 . 84.54(5)
N2 Zr1 P1 . 103.66(5)
N1 Zr1 P1 . 35.85(5)
Co1 Zr1 P1 . 49.332(14)
N2 Zr1 I2 . 117.45(5)
N1 Zr1 I2 . 114.45(5)
Co1 Zr1 I2 . 57.601(9)
P1 Zr1 I2 . 86.109(14)
N2 Zr1 P2 . 34.77(5)
N1 Zr1 P2 . 104.43(5)
Co1 Zr1 P2 . 48.699(13)
P1 Zr1 P2 . 82.725(17)
I2 Zr1 P2 . 88.867(14)
N2 Zr1 I1 . 143.88(5)
N1 Zr1 I1 . 81.11(5)
Co1 Zr1 I1 . 133.256(10)
P1 Zr1 I1 . 102.213(13)
I2 Zr1 I1 . 88.979(8)
P2 Zr1 I1 . 174.465(14)
N2 Zr1 I1 2_667 79.65(5)
N1 Zr1 I1 2_667 141.45(5)
Co1 Zr1 I1 2_667 133.824(10)
P1 Zr1 I1 2_667 176.081(14)
I2 Zr1 I1 2_667 94.235(8)
P2 Zr1 I1 2_667 101.181(13)
I1 Zr1 I1 2_667 73.899(7)
P2 Co1 P1 . 111.13(2)
P2 Co1 I3 . 110.734(19)
P1 Co1 I3 . 114.864(19)
P2 Co1 Zr1 . 71.041(17)
P1 Co1 Zr1 . 69.797(17)
I3 Co1 Zr1 . 172.902(15)
P2 Co1 I2 . 108.397(19)
P1 Co1 I2 . 103.260(19)
I3 Co1 I2 . 107.968(12)
Zr1 Co1 I2 . 65.198(9)
Zr1 I1 Zr1 2_667 106.101(7)
Co1 I2 Zr1 . 57.201(9)
N1 P1 C1 . 107.18(10)
N1 P1 C4 . 110.12(10)
C1 P1 C4 . 102.22(10)
N1 P1 Co1 . 107.02(6)
C1 P1 Co1 . 116.36(8)
C4 P1 Co1 . 113.72(8)
N1 P1 Zr1 . 47.11(6)
C1 P1 Zr1 . 135.64(7)
C4 P1 Zr1 . 119.70(8)
Co1 P1 Zr1 . 60.871(16)
N2 P2 C18 . 109.63(10)
N2 P2 C15 . 104.76(10)
C18 P2 C15 . 104.96(11)
N2 P2 Co1 . 104.62(7)
C18 P2 Co1 . 116.07(8)
C15 P2 Co1 . 116.18(7)
N2 P2 Zr1 . 45.26(6)
C18 P2 Zr1 . 120.38(8)
C15 P2 Zr1 . 131.09(8)
Co1 P2 Zr1 . 60.260(16)
C7 N1 P1 . 127.73(15)
C7 N1 Zr1 . 135.17(14)
P1 N1 Zr1 . 97.04(9)
C21 N2 P2 . 131.69(15)
C21 N2 Zr1 . 128.23(14)
P2 N2 Zr1 . 99.97(9)
C3 C1 C2 . 111.8(2)
C3 C1 P1 . 112.71(16)
C2 C1 P1 . 112.02(16)
C3 C1 H1 . 106.6
C2 C1 H1 . 106.6
P1 C1 H1 . 106.6
C1 C2 H2A . 109.5
C1 C2 H2B . 109.5
H2A C2 H2B . 109.5
C1 C2 H2C . 109.5
H2A C2 H2C . 109.5
H2B C2 H2C . 109.5
C1 C3 H3A . 109.5
C1 C3 H3B . 109.5
H3A C3 H3B . 109.5
C1 C3 H3C . 109.5
H3A C3 H3C . 109.5
H3B C3 H3C . 109.5
C6 C4 C5 . 110.0(2)
C6 C4 P1 . 112.28(15)
C5 C4 P1 . 111.53(15)
C6 C4 H4 . 107.6
C5 C4 H4 . 107.6
P1 C4 H4 . 107.6
C4 C5 H5A . 109.5
C4 C5 H5B . 109.5
H5A C5 H5B . 109.5
C4 C5 H5C . 109.5
H5A C5 H5C . 109.5
H5B C5 H5C . 109.5
C4 C6 H6A . 109.5
C4 C6 H6B . 109.5
H6A C6 H6B . 109.5
C4 C6 H6C . 109.5
H6A C6 H6C . 109.5
H6B C6 H6C . 109.5
C8 C7 C12 . 118.2(2)
C8 C7 N1 . 123.4(2)
C12 C7 N1 . 118.44(19)
C9 C8 C7 . 121.3(2)
C9 C8 H8 . 119.3
C7 C8 H8 . 119.3
C8 C9 C10 . 119.0(2)
C8 C9 C14 . 120.4(2)
C10 C9 C14 . 120.7(2)
C11 C10 C9 . 121.0(2)
C11 C10 H10 . 119.5
C9 C10 H10 . 119.5
C12 C11 C10 . 119.2(2)
C12 C11 C13 . 120.7(2)
C10 C11 C13 . 120.1(2)
C11 C12 C7 . 121.4(2)
C11 C12 H12 . 119.3
C7 C12 H12 . 119.3
C11 C13 H13A . 109.5
C11 C13 H13B . 109.5
H13A C13 H13B . 109.5
C11 C13 H13C . 109.5
H13A C13 H13C . 109.5
H13B C13 H13C . 109.5
C9 C14 H14A . 109.5
C9 C14 H14B . 109.5
H14A C14 H14B . 109.5
C9 C14 H14C . 109.5
H14A C14 H14C . 109.5
H14B C14 H14C . 109.5
C17 C15 C16 . 109.80(19)
C17 C15 P2 . 114.05(17)
C16 C15 P2 . 115.64(17)
C17 C15 H15 . 105.5
C16 C15 H15 . 105.5
P2 C15 H15 . 105.5
C15 C16 H16A . 109.5
C15 C16 H16B . 109.5
H16A C16 H16B . 109.5
C15 C16 H16C . 109.5
H16A C16 H16C . 109.5
H16B C16 H16C . 109.5
C15 C17 H17A . 109.5
C15 C17 H17B . 109.5
H17A C17 H17B . 109.5
C15 C17 H17C . 109.5
H17A C17 H17C . 109.5
H17B C17 H17C . 109.5
C20 C18 C19 . 110.1(2)
C20 C18 P2 . 112.30(16)
C19 C18 P2 . 111.52(16)
C20 C18 H18 . 107.5
C19 C18 H18 . 107.5
P2 C18 H18 . 107.5
C18 C19 H19A . 109.5
C18 C19 H19B . 109.5
H19A C19 H19B . 109.5
C18 C19 H19C . 109.5
H19A C19 H19C . 109.5
H19B C19 H19C . 109.5
C18 C20 H20A . 109.5
C18 C20 H20B . 109.5
H20A C20 H20B . 109.5
C18 C20 H20C . 109.5
H20A C20 H20C . 109.5
H20B C20 H20C . 109.5
C22 C21 C26 . 119.2(2)
C22 C21 N2 . 118.2(2)
C26 C21 N2 . 122.2(2)
C21 C22 C23 . 120.7(2)
C21 C22 H22 . 119.6
C23 C22 H22 . 119.6
C24 C23 C22 . 118.2(2)
C24 C23 C28 . 121.3(2)
C22 C23 C28 . 120.5(2)
C25 C24 C23 . 122.3(2)
C25 C24 H24 . 118.9
C23 C24 H24 . 118.9
C24 C25 C26 . 118.5(2)
C24 C25 C27 . 121.3(2)
C26 C25 C27 . 120.2(2)
C25 C26 C21 . 121.0(2)
C25 C26 H26 . 119.5
C21 C26 H26 . 119.5
C25 C27 H27A . 109.5
C25 C27 H27B . 109.5
H27A C27 H27B . 109.5
C25 C27 H27C . 109.5
H27A C27 H27C . 109.5
H27B C27 H27C . 109.5
C23 C28 H28A . 109.5
C23 C28 H28B . 109.5
H28A C28 H28B . 109.5
C23 C28 H28C . 109.5
H28A C28 H28C . 109.5
H28B C28 H28C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zr1 N2 . 2.0877(18)
Zr1 N1 . 2.1081(17)
Zr1 Co1 . 2.6579(4)
Zr1 P1 . 2.8555(6)
Zr1 I2 . 2.8703(3)
Zr1 P2 . 2.8950(6)
Zr1 I1 . 2.9900(3)
Zr1 I1 2_667 2.9917(3)
Co1 P2 . 2.2996(6)
Co1 P1 . 2.3079(6)
Co1 I3 . 2.5307(3)
Co1 I2 . 2.6697(4)
I1 Zr1 2_667 2.9917(3)
P1 N1 . 1.6849(19)
P1 C1 . 1.858(2)
P1 C4 . 1.869(2)
P2 N2 . 1.676(2)
P2 C18 . 1.849(2)
P2 C15 . 1.858(2)
N1 C7 . 1.419(3)
N2 C21 . 1.425(3)
C1 C3 . 1.526(3)
C1 C2 . 1.533(3)
C1 H1 . 1.0
C2 H2A . 0.98
C2 H2B . 0.98
C2 H2C . 0.98
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 C6 . 1.532(3)
C4 C5 . 1.533(3)
C4 H4 . 1.0
C5 H5A . 0.98
C5 H5B . 0.98
C5 H5C . 0.98
C6 H6A . 0.98
C6 H6B . 0.98
C6 H6C . 0.98
C7 C8 . 1.397(3)
C7 C12 . 1.405(3)
C8 C9 . 1.389(3)
C8 H8 . 0.95
C9 C10 . 1.396(3)
C9 C14 . 1.506(3)
C10 C11 . 1.390(3)
C10 H10 . 0.95
C11 C12 . 1.382(3)
C11 C13 . 1.509(4)
C12 H12 . 0.95
C13 H13A . 0.98
C13 H13B . 0.98
C13 H13C . 0.98
C14 H14A . 0.98
C14 H14B . 0.98
C14 H14C . 0.98
C15 C17 . 1.531(3)
C15 C16 . 1.534(3)
C15 H15 . 1.0
C16 H16A . 0.98
C16 H16B . 0.98
C16 H16C . 0.98
C17 H17A . 0.98
C17 H17B . 0.98
C17 H17C . 0.98
C18 C20 . 1.526(3)
C18 C19 . 1.530(3)
C18 H18 . 1.0
C19 H19A . 0.98
C19 H19B . 0.98
C19 H19C . 0.98
C20 H20A . 0.98
C20 H20B . 0.98
C20 H20C . 0.98
C21 C22 . 1.389(3)
C21 C26 . 1.398(3)
C22 C23 . 1.400(3)
C22 H22 . 0.95
C23 C24 . 1.389(4)
C23 C28 . 1.509(4)
C24 C25 . 1.384(4)
C24 H24 . 0.95
C25 C26 . 1.388(3)
C25 C27 . 1.506(3)
C26 H26 . 0.95
C27 H27A . 0.98
C27 H27B . 0.98
C27 H27C . 0.98
C28 H28A . 0.98
C28 H28B . 0.98
C28 H28C . 0.98
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
C1 P1 N1 C7 45.4(2)
C4 P1 N1 C7 -65.0(2)
Co1 P1 N1 C7 170.89(17)
Zr1 P1 N1 C7 -177.4(2)
C1 P1 N1 Zr1 -137.24(9)
C4 P1 N1 Zr1 112.33(10)
Co1 P1 N1 Zr1 -11.74(8)
C18 P2 N2 C21 62.5(2)
C15 P2 N2 C21 -49.6(2)
Co1 P2 N2 C21 -172.33(19)
Zr1 P2 N2 C21 176.3(3)
C18 P2 N2 Zr1 -113.73(10)
C15 P2 N2 Zr1 134.09(9)
Co1 P2 N2 Zr1 11.39(8)
N1 P1 C1 C3 47.70(19)
C4 P1 C1 C3 163.50(17)
Co1 P1 C1 C3 -71.98(18)
Zr1 P1 C1 C3 2.3(2)
N1 P1 C1 C2 174.78(15)
C4 P1 C1 C2 -69.42(18)
Co1 P1 C1 C2 55.10(17)
Zr1 P1 C1 C2 129.42(14)
N1 P1 C4 C6 -25.3(2)
C1 P1 C4 C6 -138.95(17)
Co1 P1 C4 C6 94.79(17)
Zr1 P1 C4 C6 26.0(2)
N1 P1 C4 C5 -149.24(16)
C1 P1 C4 C5 97.11(18)
Co1 P1 C4 C5 -29.15(19)
Zr1 P1 C4 C5 -97.96(17)
P1 N1 C7 C8 14.7(3)
Zr1 N1 C7 C8 -161.64(18)
P1 N1 C7 C12 -166.21(17)
Zr1 N1 C7 C12 17.5(3)
C12 C7 C8 C9 1.5(3)
N1 C7 C8 C9 -179.3(2)
C7 C8 C9 C10 -1.9(4)
C7 C8 C9 C14 178.3(2)
C8 C9 C10 C11 0.8(4)
C14 C9 C10 C11 -179.4(2)
C9 C10 C11 C12 0.6(4)
C9 C10 C11 C13 -178.6(2)
C10 C11 C12 C7 -1.0(4)
C13 C11 C12 C7 178.2(2)
C8 C7 C12 C11 -0.1(4)
N1 C7 C12 C11 -179.3(2)
N2 P2 C15 C17 78.06(19)
C18 P2 C15 C17 -37.4(2)
Co1 P2 C15 C17 -167.08(15)
Zr1 P2 C15 C17 120.66(16)
N2 P2 C15 C16 -153.21(17)
C18 P2 C15 C16 91.32(18)
Co1 P2 C15 C16 -38.35(19)
Zr1 P2 C15 C16 -110.61(17)
N2 P2 C18 C20 56.38(19)
C15 P2 C18 C20 168.42(17)
Co1 P2 C18 C20 -61.85(18)
Zr1 P2 C18 C20 7.5(2)
N2 P2 C18 C19 -179.44(16)
C15 P2 C18 C19 -67.40(19)
Co1 P2 C18 C19 62.34(18)
Zr1 P2 C18 C19 131.65(15)
P2 N2 C21 C22 126.1(2)
Zr1 N2 C21 C22 -58.5(3)
P2 N2 C21 C26 -61.5(3)
Zr1 N2 C21 C26 113.9(2)
C26 C21 C22 C23 -2.9(3)
N2 C21 C22 C23 169.8(2)
C21 C22 C23 C24 2.2(4)
C21 C22 C23 C28 -176.0(2)
C22 C23 C24 C25 -0.7(4)
C28 C23 C24 C25 177.4(3)
C23 C24 C25 C26 0.0(4)
C23 C24 C25 C27 -177.3(2)
C24 C25 C26 C21 -0.6(4)
C27 C25 C26 C21 176.7(2)
C22 C21 C26 C25 2.1(3)
N2 C21 C26 C25 -170.3(2)
